Selectivity data for probe BI-3231 and control BI-0955
Jump to control PDSP data
BI-3231
Compound concentration: 10 µM| Receptor | HGNC target name | Inhibition [%] (Primary experimental value) | Ki [nM] (Secondary experimental value) | pKi |
|---|---|---|---|---|
| 5-HT2B | HTR2B | -8.82 | ||
| 5-HT1A | HTR1A | 29.31 | ||
| 5-HT1B | HTR1B | 15.99 | ||
| 5-HT1D | HTR1D | 6.08 | ||
| 5-HT2A | HTR2A | 0.32 | ||
| 5-HT2C | HTR2C | -2.92 | ||
| 5-HT3 | HTR3A | 10.57 | ||
| 5-HT5A | HTR5A | 4.72 | ||
| 5-HT6 | HTR6 | 0.69 | ||
| 5-HT7A | HTR7 | 5.80 | ||
| Alpha1A | ADRA1A | -6.48 | ||
| Alpha1B | ADRA1B | -10.00 | ||
| Alpha1D | ADRA1D | -1.34 | ||
| Alpha2A | ADRA2A | 4.94 | ||
| Alpha2B | ADRA2B | 5.03 | ||
| Alpha2C | ADRA2C | 1.31 | ||
| Beta1 | ADRB1 | -14.33 | ||
| Beta2 | ADRB2 | -11.68 | ||
| Beta3 | ADRB3 | -4.71 | ||
| GABAA/BZP | 27.56 | |||
| D1 | DRD1 | -6.39 | ||
| D2 | DRD2 | -2.66 | ||
| D3 | DRD3 | 7.03 | ||
| D4 | DRD4 | 9.62 | ||
| D5 | DRD5 | 8.17 | ||
| DAT | SLC6A3 | 24.92 | ||
| DOR | OPRD1 | 9.87 | ||
| H1 | HRH1 | 8.66 | ||
| H3 | HRH3 | 0.98 | ||
| H4 | HRH4 | 3.99 | ||
| KOR | OPRK1 | -10.17 | ||
| M1 | CHRM1 | 5.93 | ||
| M2 | CHRM2 | -5.24 | ||
| M3 | CHRM3 | -3.96 | ||
| M4 | CHRM4 | -2.34 | ||
| M5 | CHRM5 | -6.35 | ||
| MOR | OPRM1 | -0.02 | ||
| NET | SLC6A2 | 3.40 | ||
| GABA/PBR | 23.00 | |||
| SERT | SLC6A4 | -3.65 | ||
| Sigma 1 | TMEM97 | 17.17 | ||
| Sigma 2 | SIGMAR1 | -13.01 |
BI-0955
Compound concentration: 10 µM| Receptor | HGNC target name | Inhibition [%] (Primary experimental value) | Ki [nM] (Secondary experimental value) | pKi |
|---|---|---|---|---|
| 5-HT2B | HTR2B | 28.46 | ||
| 5-HT1A | HTR1A | -13.74 | ||
| 5-HT1B | HTR1B | 8.52 | ||
| 5-HT1D | HTR1D | 15.82 | ||
| 5-HT2A | HTR2A | 3.82 | ||
| 5-HT2C | HTR2C | -15.74 | ||
| 5-HT3 | HTR3A | 7.41 | ||
| 5-HT5A | HTR5A | 8.13 | ||
| 5-HT6 | HTR6 | -28.53 | ||
| 5-HT7A | HTR7 | -1.29 | ||
| Alpha1A | ADRA1A | -8.57 | ||
| Alpha1B | ADRA1B | -0.13 | ||
| Alpha1D | ADRA1D | 5.29 | ||
| Alpha2A | ADRA2A | 16.37 | ||
| Alpha2B | ADRA2B | 2.49 | ||
| Alpha2C | ADRA2C | 2.05 | ||
| Beta1 | ADRB1 | -1.07 | ||
| Beta2 | ADRB2 | 6.43 | ||
| Beta3 | ADRB3 | 6.74 | ||
| GABAA/BZP | 19.86 | |||
| D1 | DRD1 | -11.43 | ||
| D2 | DRD2 | -19.15 | ||
| D3 | DRD3 | -2.24 | ||
| D4 | DRD4 | 2.36 | ||
| D5 | DRD5 | -6.46 | ||
| DAT | SLC6A3 | 12.39 | ||
| DOR | OPRD1 | -0.06 | ||
| H1 | HRH1 | -3.42 | ||
| H3 | HRH3 | 10.99 | ||
| H4 | HRH4 | -9.96 | ||
| KOR | OPRK1 | 11.72 | ||
| M1 | CHRM1 | -14.65 | ||
| M2 | CHRM2 | -0.14 | ||
| M3 | CHRM3 | -1.37 | ||
| M4 | CHRM4 | 0.65 | ||
| M5 | CHRM5 | 0.59 | ||
| MOR | OPRM1 | 12.91 | ||
| NET | SLC6A2 | 3.37 | ||
| GABA/PBR | -8.73 | |||
| SERT | SLC6A4 | -7.45 | ||
| Sigma 1 | TMEM97 | 16.44 | ||
| Sigma 2 | SIGMAR1 | -5.43 |
BI-3231
Conclusion: The only off-target is PTGS2 (COX2) with 49% ctrl at 10 µM.
| Target protein | HGNC name | Species | Cmp. conc. | % Control | Assay ID |
|---|---|---|---|---|---|
| 5HT1B(H) | HTR1B | Homo sapiens | 10 µM | 93.0 | Cerep_4376 |
| CB1(HU)_AGON | CNR1 | Homo sapiens | 10 µM | 101.0 | Cerep_4708 |
| COX-1 | PTGS1 | Homo sapiens | 10 µM | 76.0 | Cerep_4173 |
| COX-2 | PTGS2 | Homo sapiens | 10 µM | 49.0 | Cerep_4186 |
| KAPPA(KOP)_HU | OPRK1 | Homo sapiens | 10 µM | 94.0 | Cerep_4461 |
| 5HT1A/H | HTR1A | Homo sapiens | 10 µM | 101.0 | Cerep_131 |
| 5HT2AH_AGON | HTR2A | Homo sapiens | 10 µM | 84.0 | Cerep_471 |
| 5HT2B/H AG | HTR2B | Homo sapiens | 10 µM | 83.0 | Cerep_1333 |
| 5HT3/H | HTR3A | Homo sapiens | 10 µM | 106.0 | Cerep_411 |
| A2A/H | ADORA2A | Homo sapiens | 10 µM | 103.0 | Cerep_4 |
| ACE(HU_AMTCH400) | ACHE | Homo sapiens | 10 µM | 99.0 | Old_Cerep_363 |
| ALPHA1AH_ANTAG | ADRA1A | Homo sapiens | 10 µM | 107.0 | Cerep_2338 |
| ALPHA2A/HU | ADRA2A | Homo sapiens | 10 µM | 113.0 | Cerep_13 |
| ANDROGEN/H | AR | Homo sapiens | 10 µM | 102.0 | Cerep_933 |
| BETA1/HUM | ADRB1 | Homo sapiens | 10 µM | 95.0 | Cerep_18 |
| BETA2/HUM | ADRB2 | Homo sapiens | 10 µM | 99.0 | Cerep_20 |
| BZD/CENTR/R | Rattus norvegicus | 10 µM | 115.0 | Cerep_28 | |
| CA+/DHPSI/R | Rattus norvegicus | 10 µM | 84.0 | Old_Cerep_161 | |
| CB2/PERIPH/H | CNR2 | Homo sapiens | 10 µM | 98.0 | Cerep_37 |
| CCKA/H | CCKAR | Homo sapiens | 10 µM | 78.0 | Old_Cerep_39 |
| D1/H | DRD1 | Homo sapiens | 10 µM | 105.0 | Cerep_44 |
| D2SH_AGON | DRD2 | Homo sapiens | 10 µM | 84.0 | Cerep_1322 |
| DATRANS/HUM | SLC6A3 | Homo sapiens | 10 µM | 82.0 | Old_Cerep_52 |
| DELTA2/H | OPRD1 | Homo sapiens | 10 µM | 95.0 | Cerep_114 |
| ETA/H | EDNRA | Homo sapiens | 10 µM | 97.0 | Cerep_54 |
| GCORTICOID/H | NR3C1 | Homo sapiens | 10 µM | 96.0 | Old_Cerep_469 |
| H1/PYRIL/HS | HRH1 | Homo sapiens | 10 µM | 84.0 | Cerep_870 |
| H2/APT/HS | HRH2 | Homo sapiens | 10 µM | 105.0 | Cerep_1208 |
| HERG_DOFETILIDE | KCNH2 | Homo sapiens | 10 µM | 107.0 | Cerep_4094 |
| K+/VOLT/RA | Rattus norvegicus | 10 µM | 103.0 | Cerep_166 | |
| LCK_CE | LCK | Homo sapiens | 10 µM | 91.0 | Old_Cerep_2906 |
| M1/H | CHRM1 | Homo sapiens | 10 µM | 99.0 | Cerep_91 |
| M2/H | CHRM2 | Homo sapiens | 10 µM | 106.0 | Cerep_93 |
| M3/H | CHRM3 | Homo sapiens | 10 µM | 96.0 | Cerep_95 |
| MAO-A_ANTAG | MAOA | Rattus norvegicus | 10 µM | 104.0 | Cerep_443 |
| MU/H | OPRM1 | Homo sapiens | 10 µM | 87.0 | Cerep_118 |
| NA+/SITE2/R | Rattus norvegicus | 10 µM | 73.0 | Old_Cerep_169 | |
| NEUP/H | SLC6A2 | Homo sapiens | 10 µM | 88.0 | Cerep_355 |
| NMDA/R | Rattus norvegicus | 10 µM | 104.0 | Cerep_66 | |
| N_NEURO_A4B2 |
CHRNA4 CHRNB2 |
Homo sapiens | 10 µM | 109.0 | Cerep_3029 |
| PDE3A | PDE3A | Homo sapiens | 10 µM | 94.0 | Cerep_4072 |
| PDE4D2 | PDE4D | Homo sapiens | 10 µM | 68.0 | Cerep_4077 |
| SLC6A4/H | SCL6A4 | Homo sapiens | 10 µM | 106.0 | Cerep_439 |
| V1A/HUM | AVPR1A | Homo sapiens | 10 µM | 100.0 | Cerep_159 |
BI-0955
Conclusion: The two off-targets are PTGS2 (COX2) with 44% ctrl and HTR2B with 45 % ctrl at 10 µM.
| Target protein | HGNC name | Species | Cmp. conc. | % Control | Assay ID |
|---|---|---|---|---|---|
| 5HT1B(H) | HTR1B | Homo sapiens | 10 µM | 103.0 | Cerep_4376 |
| CB1(HU)_AGON | CNR1 | Homo sapiens | 10 µM | 104.0 | Cerep_4708 |
| COX-1 | PTGS1 | Homo sapiens | 10 µM | 88.0 | Cerep_4173 |
| COX-2 | PTGS2 | Homo sapiens | 10 µM | 44.0 | Cerep_4186 |
| KAPPA(KOP)_HU | OPRK1 | Homo sapiens | 10 µM | 110.0 | Cerep_4461 |
| 5HT1A/H | HTR1A | Homo sapiens | 10 µM | 94.0 | Cerep_131 |
| 5HT2AH_AGON | HTR2A | Homo sapiens | 10 µM | 101.0 | Cerep_471 |
| 5HT2B/H AG | HTR2B | Homo sapiens | 10 µM | 45.0 | Cerep_1333 |
| 5HT3/H | HTR3A | Homo sapiens | 10 µM | 98.0 | Cerep_411 |
| A2A/H | ADORA2A | Homo sapiens | 10 µM | 81.0 | Cerep_4 |
| ACE(HU_AMTCH400) | ACHE | Homo sapiens | 10 µM | 117.0 | Old_Cerep_363 |
| ALPHA1AH_ANTAG | ADRA1A | Homo sapiens | 10 µM | 88.0 | Cerep_2338 |
| ALPHA2A/HU | ADRA2A | Homo sapiens | 10 µM | 87.0 | Cerep_13 |
| ANDROGEN/H | AR | Homo sapiens | 10 µM | 103.0 | Cerep_933 |
| BETA1/HUM | ADRB1 | Homo sapiens | 10 µM | 94.0 | Cerep_18 |
| BETA2/HUM | ADRB2 | Homo sapiens | 10 µM | 105.0 | Cerep_20 |
| BZD/CENTR/R | Rattus norvegicus | 10 µM | 94.0 | Cerep_28 | |
| CA+/DHPSI/R | Rattus norvegicus | 10 µM | 93.0 | Old_Cerep_161 | |
| CB2/PERIPH/H | CNR2 | Homo sapiens | 10 µM | 110.0 | Cerep_37 |
| CCKA/H | CCKAR | Homo sapiens | 10 µM | 99.0 | Old_Cerep_39 |
| D1/H | DRD1 | Homo sapiens | 10 µM | 97.0 | Cerep_44 |
| D2SH_AGON | DRD2 | Homo sapiens | 10 µM | 92.0 | Cerep_1322 |
| DATRANS/HUM | SLC6A3 | Homo sapiens | 10 µM | 86.0 | Old_Cerep_52 |
| DELTA2/H | OPRD1 | Homo sapiens | 10 µM | 103.0 | Cerep_114 |
| ETA/H | EDNRA | Homo sapiens | 10 µM | 104.0 | Cerep_54 |
| GCORTICOID/H | NR3C1 | Homo sapiens | 10 µM | 88.0 | Old_Cerep_469 |
| H1/PYRIL/HS | HRH1 | Homo sapiens | 10 µM | 100.0 | Cerep_870 |
| H2/APT/HS | HRH2 | Homo sapiens | 10 µM | 107.0 | Cerep_1208 |
| HERG_DOFETILIDE | KCNH2 | Homo sapiens | 10 µM | 100.0 | Cerep_4094 |
| K+/VOLT/RA | Rattus norvegicus | 10 µM | 104.0 | Cerep_166 | |
| LCK_CE | LCK | Homo sapiens | 10 µM | 110.0 | Old_Cerep_2906 |
| M1/H | CHRM1 | Homo sapiens | 10 µM | 100.0 | Cerep_91 |
| M2/H | CHRM2 | Homo sapiens | 10 µM | 113.0 | Cerep_93 |
| M3/H | CHRM3 | Homo sapiens | 10 µM | 107.0 | Cerep_95 |
| MAO-A_ANTAG | MAOA | Rattus norvegicus | 10 µM | 88.0 | Cerep_443 |
| MU/H | OPRM1 | Homo sapiens | 10 µM | 102.0 | Cerep_118 |
| NA+/SITE2/R | Rattus norvegicus | 10 µM | 88.0 | Old_Cerep_169 | |
| NEUP/H | SLC6A2 | Homo sapiens | 10 µM | 92.0 | Cerep_355 |
| NMDA/R | Rattus norvegicus | 10 µM | 103.0 | Cerep_66 | |
| N_NEURO_A4B2 |
CHRNA4 CHRNB2 |
Homo sapiens | 10 µM | 107.0 | Cerep_3029 |
| PDE3A | PDE3A | Homo sapiens | 10 µM | 93.0 | Cerep_4072 |
| PDE4D2 | PDE4D | Homo sapiens | 10 µM | 64.0 | Cerep_4077 |
| SLC6A4/H | SCL6A4 | Homo sapiens | 10 µM | 97.0 | Cerep_439 |
| V1A/HUM | AVPR1A | Homo sapiens | 10 µM | 103.0 | Cerep_159 |