Selectivity data for probe BAY-390 and control BAY-9897
Jump to control PDSP data
BAY-390
Compound concentration: 10 µM| Receptor | HGNC target name | Inhibition [%] (Primary experimental value) | Ki [nM] (Secondary experimental value) | pKi |
|---|---|---|---|---|
| Beta1 | ADRB1 | 20.23 | ||
| Beta3 | ADRB3 | 30.99 | ||
| GABAA/BZP | 4.57 | |||
| GABAA | 19.69 | |||
| GABA/PBR | 2.79 | |||
| D4 | DRD4 | -4.08 | ||
| D5 | DRD5 | 30.19 | ||
| DAT | SLC6A3 | 56.53 | 1377.15 average (n=2) | 5.87 |
| H4 | HRH4 | 15.63 | ||
| KOR | OPRK1 | 9.94 | ||
| MOR | OPRM1 | 6.05 | ||
| NET | SLC6A2 | 0.78 | ||
| Alpha1A | ADRA1A | -8.22 | ||
| Alpha1B | ADRA1B | 8.70 | ||
| Alpha1D | ADRA1D | -2.73 | ||
| Alpha2A | ADRA2A | -17.72 | ||
| Alpha2B | ADRA2B | -20.13 | ||
| Alpha2C | ADRA2C | 4.19 | ||
| M1 | CHRM1 | 8.30 | ||
| M2 | CHRM2 | -2.71 | ||
| M3 | CHRM3 | 4.73 | ||
| Sigma 1 | SIGMAR1 | 36.23 | ||
| Sigma 2 | TMEM97 | 8.95 | ||
| 5-HT1A | HTR1A | -1.95 | ||
| 5-HT1B | HTR1B | -3.12 | ||
| 5-HT1D | HTR1D | -14.27 | ||
| 5-HT1E | HTR1E | -10.44 | ||
| 5-HT2A | HTR2A | 69.41 | 2576.32 | 5.59 |
| 5-HT2B | HTR2B | -14.91 | ||
| 5-HT6 | HTR6 | -26.38 | ||
| 5-HT7A | HTR7 | -29.13 | ||
| D1 | DRD1 | 15.59 | ||
| D2 | DRD2 | -22.13 | ||
| D3 | DRD3 | -6.61 | ||
| 5-HT2C | HTR2C | 23.41 | ||
| 5-HT3 | HTR3A | 39.05 | ||
| 5-HT5A | HTR5A | -7.74 | ||
| Beta2 | ADRB2 | 7.94 | ||
| DOR | OPRD1 | 21.36 | ||
| H1 | HRH1 | 25.74 | ||
| H2 | HRH2 | -1.07 | ||
| H3 | HRH3 | -12.85 | ||
| M4 | CHRM4 | 13.93 | ||
| M5 | CHRM5 | 10.37 | ||
| SERT | SLC6A4 | -0.01 |
BAY-9897
Compound concentration: 10 µM| Receptor | HGNC target name | Inhibition [%] (Primary experimental value) | Ki [nM] (Secondary experimental value) | pKi |
|---|---|---|---|---|
| 5-HT2C | HTR2C | -0.76 | ||
| 5-HT3 | HTR3A | 11.64 | ||
| 5-HT5A | HTR5A | -10.89 | ||
| Beta2 | ADRB2 | 22.22 | ||
| DOR | OPRD1 | 14.42 | ||
| H1 | HRH1 | -8.03 | ||
| H2 | HRH2 | 89.05 | 9781.38 | 5.01 |
| H3 | HRH3 | -2.34 | ||
| M1 | CHRM1 | 18.47 | ||
| M2 | CHRM2 | 3.81 | ||
| M3 | CHRM3 | 25.56 | ||
| M4 | CHRM4 | -3.95 | ||
| M5 | CHRM5 | -5.50 | ||
| SERT | SLC6A4 | 15.63 | ||
| Alpha1A | ADRA1A | 2.69 | ||
| Alpha1B | ADRA1B | 0.41 | ||
| Alpha1D | ADRA1D | -4.64 | ||
| Alpha2A | ADRA2A | -18.67 | ||
| Alpha2B | ADRA2B | -0.18 | ||
| Alpha2C | ADRA2C | -3.92 | ||
| Sigma 1 | SIGMAR1 | -19.61 | ||
| Sigma 2 | TMEM97 | 27.78 | ||
| 5-HT1A | HTR1A | 6.99 | ||
| 5-HT1B | HTR1B | -10.41 | ||
| 5-HT1D | HTR1D | 2.77 | ||
| 5-HT1E | HTR1E | -4.13 | ||
| 5-HT2A | HTR2A | 1.00 | ||
| 5-HT2B | HTR2B | 17.98 | ||
| 5-HT6 | HTR6 | -4.02 | ||
| 5-HT7A | HTR7 | -11.49 | ||
| D1 | DRD1 | -12.96 | ||
| D2 | DRD2 | -4.34 | ||
| D3 | DRD3 | -0.75 | ||
| D4 | DRD4 | 6.32 | ||
| D5 | DRD5 | -15.02 | ||
| DAT | SLC6A3 | -17.15 | ||
| H4 | HRH4 | -17.92 | ||
| KOR | OPRK1 | 10.47 | ||
| MOR | OPRM1 | 10.34 | ||
| NET | SLC6A2 | -20.43 | ||
| GABAA/BZP | 5.42 | |||
| GABAA | -15.08 | |||
| GABA/PBR | -1.71 | |||
| Beta1 | ADRB1 | -0.24 | ||
| Beta3 | ADRB3 | 34.23 |
BAY-390
Results are significant for > 50 % inhibition. Where presented, IC50 values were determined by a non-linear, least squares regression analysis using MathIQTM (ID Business Solutions Ltd., UK). The inhibition constants (Ki) were calculated with the equation of Cheng and Prusoff (Cheng, Y., Prusoff, W.H., Biochem. Pharmacol. 22:3099-3108, 1973) using the observed IC50 value of the tested compound, the concentration of radioligand employed in the assay, and the historical values for the Ki of the ligand (obtained experimentally at MDS Pharma Services).
Conclusion: The closest off-targets at 10 µM are the DAT (SLC6A3) with 84 % inhibition (Ki = 0.9 µM), ESR1 with 75 % inhibition (EC50 = 2.1. µM) and PGR with 65 % inhibition (Ki = 4 µM).
| Target protein | HGNC name | Species | Cmp. conc. | % inhibition | IC50 [µM] | Ki [µM] | Reference compound name | Reference compound IC50 [nM] | Assay ID |
|---|---|---|---|---|---|---|---|---|---|
| Adenosine A1 | ADORA1 | Homo sapiens | 10 µM | 18.0 | R(-)-PIA | 830.00 | 200510 | ||
| Adenosine A2A | ADORA2A | Homo sapiens | 10 µM | 3.0 | CGS-21680 | 130.00 | 200610 | ||
| Adenosine A3 | ADORA3 | Homo sapiens | 10 µM | 4.0 | IB-MECA | 0.78 | 200720 | ||
| Adrenergic alpha1A | ADRA1A | Rattus sp. | 10 µM | 18.0 | Prazosin | 0.69 | 203100 | ||
| Adrenergic alpha2A | ADRA2A | Homo sapiens | 10 µM | 7.0 | Yohimbine | 1.80 | 203630 | ||
| Adrenergic alpha2B | ADRA2B | Homo sapiens | 10 µM | 2.0 | Yohimbine | 14.00 | 203710 | ||
| Adrenergic alpha2C | ADRA2C | Homo sapiens | 10 µM | -1.0 | Yohimbine | 2.00 | 203810 | ||
| Adrenergic beta1 | ADRB1 | Homo sapiens | 10 µM | 3.0 | S(-)-Propranolol | 2.50 | 204010 | ||
| Adrenergic beta2 | ADRB2 | Homo sapiens | 10 µM | 11.0 | S(-)-Propranolol | 0.78 | 204110 | ||
| Adrenergic beta3 | ADRB3 | Homo sapiens | 10 µM | 1.0 | Alprenolol | 180.00 | 204200 | ||
| Androgen (Testosterone) AR | AR | Homo sapiens | 10 µM | 47.0 | Testosterone | 2.10 | 206000 | ||
| Angiotensin AT1 | AGTR1 | Homo sapiens | 10 µM | 4.0 | Saralasin | 0.92 | 210030 | ||
| Angiotensin AT2 | AGTR2 | Homo sapiens | 10 µM | 1.0 | Saralasin | 0.35 | 210120 | ||
| Bradykinin B1 | BDKRB1 | Homo sapiens | 10 µM | 9.0 | (Des-Arg10)-Kallidin | 0.87 | 212510 | ||
| Bradykinin B2 | BDKRB2 | Homo sapiens | 10 µM | 4.0 | Bradykinin | 1.80 | 212620 | ||
| Cannabinoid CB1 | CNR1 | Homo sapiens | 10 µM | -15.0 | R(+)-WIN-55,212-2 | 200.00 | 217030 | ||
| Cannabinoid CB2 | CNR2 | Homo sapiens | 10 µM | 21.0 | R(+)-WIN-55,212-2 | 5.80 | 217100 | ||
| Dopamine D1 | DRD1 | Homo sapiens | 10 µM | -14.0 | R(+)-SCH-23390 | 1.40 | 219500 | ||
| Dopamine D2L | DRD2 | Homo sapiens | 10 µM | 12.0 | Spiperone | 0.26 | 219600 | ||
| Dopamine D2S | DRD2 | Homo sapiens | 10 µM | 13.0 | Spiperone | 0.25 | 219700 | ||
| Dopamine D3 | DRD3 | Homo sapiens | 10 µM | 9.0 | Spiperone | 0.36 | 219800 | ||
| Endothelin ETA | EDNRA | Homo sapiens | 10 µM | 7.0 | Endothelin-1 | 0.23 | 224010 | ||
| Endothelin ETB | EDNRB | Homo sapiens | 10 µM | -4.0 | Endothelin-1 | 0.13 | 224110 | ||
| Estrogen ERalpha | ESR1 | Homo sapiens | 10 µM | 75.0 | 2.50 | 0.72 | Diethylstilbestrol | 0.77 | 226010 |
| GABAA, Chloride Channel, TBOB | Rattus sp. | 10 µM | -8.0 | Picrotoxin | 270.00 | 226810 | |||
| GABAA, Flunitrazepam, Central | Rattus sp. | 10 µM | -17.0 | Hydrogen diazepam chloride | 16.00 | 226600 | |||
| GABAB, Non-Selective | GABBR1 | Rattus sp. | 10 µM | 3.0 | CGP-546Z6 | 1.80 | 228510 | ||
| Glucocorticoid | NR3C1 | Homo sapiens | 10 µM | 4.0 | Dexamethasone | 3.80 | 232030 | ||
| Glutamate, AMPA | Rattus sp. | 10 µM | 8.0 | L-Glutamic acid | 320.00 | 232600 | |||
| Glutamate, Kainate | GRIK2 | Rattus sp. | 10 µM | -3.0 | L-Glutamic acid | 240.00 | 232700 | ||
| Glutamate, NMDA, Agonism | Rattus sp. | 10 µM | 5.0 | L-Glutamic acid | 410.00 | 232810 | |||
| Glutamate, NMDA, Glycine | Rattus sp. | 10 µM | 9.0 | MDL 105,519 | 22.00 | 232910 | |||
| Growth Hormone Secretagogue (GHS, Ghrelin) | GHSR | Homo sapiens | 10 µM | 3.0 | Ghrelin (human) | 0.13 | 239300 | ||
| Histamine H1 | HRH1 | Homo sapiens | 10 µM | 6.0 | Pyrilamine | 3.30 | 239610 | ||
| Histamine H2 | HRH2 | Homo sapiens | 10 µM | -8.0 | Tiotidine | 22.00 | 239710 | ||
| Histamine H3 | HRH3 | Homo sapiens | 10 µM | -4.0 | R(-)-alpha-Methylhistamine (RAMH) | 2.30 | 239820 | ||
| Insulin | INSR | Rattus sp. | 10 µM | 8.0 | Insulin | 6.10 | 243000 | ||
| Motilin | MLNR | Homo sapiens | 10 µM | 13.0 | Motilin porcine | 0.54 | 252200 | ||
| Muscarinic M1 | CHRM1 | Homo sapiens | 10 µM | -1.0 | 4-DAMP | 4.50 | 252610 | ||
| Muscarinic M2 | CHRM2 | Homo sapiens | 10 µM | -2.0 | 4-DAMP | 55.00 | 252710 | ||
| Muscarinic M3 | CHRM3 | Homo sapiens | 10 µM | 21.0 | 4-DAMP | 5.10 | 252810 | ||
| Muscarinic M4 | CHRM4 | Homo sapiens | 10 µM | 14.0 | 4-DAMP | 15.00 | 252910 | ||
| Nicotinic Acetylcholine | Homo sapiens | 10 µM | -7.0 | Epibatidine | 0.08 | 258590 | |||
| Opiate delta1 (OP1, DOP) | OPRD1 | Homo sapiens | 10 µM | -6.0 | Naltrindole | 0.91 | 260130 | ||
| Opiate kappa (OP2, KOP) | OPRK1 | Homo sapiens | 10 µM | 7.0 | U-69593 | 16.00 | 260210 | ||
| Opiate µ (OP3, MOP) | OPRM1 | Homo sapiens | 10 µM | 5.0 | DAMGO | 20.00 | 260410 | ||
| Progesterone PR-B | PGR | Homo sapiens | 10 µM | 65.0 | 5.00 | 4.00 | R-5020 | 0.49 | 299005 |
| Purinergic P2X | Oryctolagus cuniculus | 10 µM | 3.0 | alpha,beta-Methylene ATP | 82.00 | 268700 | |||
| Purinergic P2Y | Rattus sp. | 10 µM | -6.0 | ATP | 18.00 | 268810 | |||
| Serotonin (5-Hydroxytryptamine) 5-HT1A | HTR1A | Homo sapiens | 10 µM | 10.0 | Metergoline | 4.10 | 271110 | ||
| Serotonin (5-Hydroxytryptamine) 5-HT2A | HTR2A | Homo sapiens | 10 µM | -2.0 | Ketanserin | 0.65 | 271650 | ||
| Serotonin (5-Hydroxytryptamine) 5-HT2B | HTR2B | Homo sapiens | 10 µM | -4.0 | Ketanserin | 290.00 | 271700 | ||
| Serotonin (5-Hydroxytryptamine) 5-HT2C | HTR2C | Homo sapiens | 10 µM | 3.0 | SBZ4Z084 | 1.00 | 271800 | ||
| Transporter, Adenosine | Cavia porcellus | 10 µM | -2.0 | Nitrobenzylthioinosine | 0.85 | 202000 | |||
| Transporter, Dopamine (DAT) | SLC6A3 | Homo sapiens | 10 µM | 84.0 | 1.20 | 0.94 | GBR-12909 | 1.70 | 220320 |
| Transporter, GABA | Rattus sp. | 10 µM | -5.0 | NO-711 | 200.00 | 226400 | |||
| Transporter, Norepinephrine (NET) | SLC6A2 | Homo sapiens | 10 µM | 16.0 | Desipramine | 0.93 | 204410 | ||
| Transporter, Serotonin (5- Hydroxytryptamine) (SERT) | SLC6A4 | Homo sapiens | 10 µM | 3.0 | Fluoxetine | 8.60 | 274030 | ||
| Vasopressin V1A | AVPR1A | Homo sapiens | 10 µM | -7.0 | (Arg8)-Vasopressin | 0.33 | 287530 |
BAY-390
Conclusion: Clean panel.
| Target protein | HGNC name | Species | Cmp. conc. | % inhibition | Reference compound name | Reference compound IC50 [nM] | Assay ID |
|---|---|---|---|---|---|---|---|
| Aldose Reductase | AKR1B1 | Rattus sp. | 10 µM | 3.0 | Quercitrin | 560.00 | 107000 |
| ATPase, Na+/K+, Heart, Pig | Sus scrofa | 10 µM | 3.0 | Ouabain | 2000.00 | 107710 | |
| Carbonic Anhydrase II | CA2 | Homo sapiens | 10 µM | 7.0 | Acetazolamide | 31.00 | 112020 |
| Cholinesterase; Acetyl, ACES | ACHE | Homo sapiens | 10 µM | -2.0 | Physostigmine hydrobromide | 120.00 | 104010 |
| Cyclooxygenase COX-1 | PTGS1 | Homo sapiens | 10 µM | 8.0 | Indomethacin | 44.00 | 116020 |
| Cyclooxygenase COX-2 | PTGS2 | Homo sapiens | 10 µM | 23.0 | Rofecoxib | 170.00 | 118010 |
| HMG-CoA Reductase | HMGCR | Homo sapiens | 10 µM | 8.0 | Lovastatin | 74.00 | 124010 |
| Leukotriene LTC4 Synthase | LTC4S | Cavia porcellus | 10 µM | -15.0 | Sulfasalazine | 87000.00 | 132000 |
| Lipoxygenase 15-LO | ALOX15 | Homo sapiens | 10 µM | 23.0 | 2-TEDC | 380.00 | 199017 |
| Monoamine Oxidase MAO-A | MAOA | Homo sapiens | 10 µM | 3.0 | Clorgiline | 2.20 | 140010 |
| Monoamine Oxidase MAO-B | MAOB | Homo sapiens | 10 µM | 7.0 | R(-)-Deprenyl | 26.00 | 140120 |
| Nitric Oxide Synthase, Neuronal (nNOS) | NOS1 | Rattus sp. | 10 µM | -3.0 | S-methylisothiourea | 530.00 | 142000 |
| Nitric Oxide Synthase, Inducible (iNOS) | NOS2 | Mus musculus | 10 µM | 5.0 | AMT | 6.50 | 199010 |
| Peptidase, Angiotensin Converting Enzyme | ACE | Oryctolagus cuniculus | 10 µM | 3.0 | Captopril | 10.00 | 107300 |
| Phosphodiesterase PDE3 | Homo sapiens | 10 µM | 3.0 | Cilostamide | 50.00 | 152000 | |
| Phosphodiesterase PDE4 | Homo sapiens | 10 µM | -11.0 | Rolipram | 1700.00 | 154000 | |
| Phosphodiesterase PDE5 | PDE5A | Homo sapiens | 10 µM | 7.0 | Zaprinast | 1100.00 | 156000 |
| Thromboxane Synthase | TBXAS1 | Homo sapiens | 10 µM | 6.0 | 1-(7-Carboxyheptyl)-Imidazole | 10.00 | 194020 |