lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: AOKINOMXKGTXTL-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 395.55, ALogP 5.52, HBA 3, HBD 0, PSA 11.41, QED 0.44
Compound (SMILES): c1ccc(-c2ccc(-n3cc(CN4CCN(c5ccccc5)CC4)c4ccccc43)cc2)cc1
InChIKey: CEXKWKCAIAWPQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 443.59, ALogP 6.62, HBA 3, HBD 0, PSA 11.41, QED 0.3
Compound (SMILES): CC(C)c1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: MGYXMDTZUQYBOE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 409.58, ALogP 6.08, HBA 3, HBD 0, PSA 11.41, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3C(C)C)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: ICHNENAZRLLQBJ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.6, ALogP 6.08, HBA 4, HBD 0, PSA 20.64, QED 0.36
Compound (SMILES): Cc1cccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)c1C.O=C(O)/C=C/C(=O)O
InChIKey: DRFUQFVCYNJAPB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 395.55, ALogP 5.57, HBA 3, HBD 0, PSA 11.41, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3cccc(C)c3C)c3ccccc23)CC1
InChIKey: YZLLXALPWFZYGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 425.58, ALogP 5.58, HBA 4, HBD 0, PSA 20.64, QED 0.42
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4cccc5ccccc45)c4ccccc34)CC2)cc1
InChIKey: LBWFMOCZVIQLBI-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 417.56, ALogP 6.11, HBA 3, HBD 0, PSA 11.41, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QEEWCWHXNMMVPC-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.58, ALogP 6.11, HBA 4, HBD 0, PSA 20.64, QED 0.32
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccccc1N1CCN(Cc2cn(-c3cccc4ccccc34)c3ccccc23)CC1
InChIKey: XHVWFILAXKFHCY-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.56, ALogP 5.81, HBA 4, HBD 1, PSA 31.64, QED 0.39
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4ccc5ccccc5c4)c4ccccc34)CC2)cc1
InChIKey: MTNLYYGBRSJONK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 417.56, ALogP 6.11, HBA 3, HBD 0, PSA 11.41, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: BJIJQYZKSLXYDW-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.49, ALogP 5.97, HBA 3, HBD 0, PSA 11.41, QED 0.39
Compound (SMILES): COc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YEEDSVHMRKFNKS-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 397.52, ALogP 4.96, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): N#Cc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: YRFHBSIDGMVPJT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 392.51, ALogP 4.82, HBA 4, HBD 0, PSA 35.2, QED 0.5
Compound (SMILES): c1ccc(N2CCN(Cc3cn(-c4ccccn4)c4ccccc34)CC2)cc1
InChIKey: HSLSFIHZBAEOEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.48, ALogP 4.35, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccn3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: JUVYWXWWCWQDOH-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 398.51, ALogP 4.36, HBA 5, HBD 0, PSA 33.53, QED 0.5
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4cccnc4)c4ccccc34)CC2)cc1
InChIKey: OGWACKZMBFVPRE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 368.48, ALogP 4.35, HBA 4, HBD 0, PSA 24.3, QED 0.54
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)c3ccccc23)C1.O=C(O)/C=C/C(=O)O
InChIKey: SHZSXRFZMCRTEW-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.49, ALogP 5.92, HBA 2, HBD 0, PSA 8.17, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(Cc3cn(-c4ccccc4)c4ccccc34)CC2)cc1
InChIKey: ZPRJOVUYVRQUGD-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 367.5, ALogP 4.95, HBA 3, HBD 0, PSA 11.41, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: IWKAVBIRJZDXFK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.52, ALogP 4.96, HBA 4, HBD 0, PSA 20.64, QED 0.47
Compound (SMILES): O=C(O)/C=C/C(=O)O.Oc1ccccc1N1CCN(Cc2cn(-c3ccccc3)c3ccccc23)CC1
InChIKey: SFZHPHCZZLGJBK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.5, ALogP 4.66, HBA 4, HBD 1, PSA 31.64, QED 0.56
Compound (SMILES): Cc1ccccc1-n1cc(CN2CCN(c3ccccc3)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: RIXLSUHIQQTPKT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 381.52, ALogP 5.26, HBA 3, HBD 0, PSA 11.41, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(Cc2cn(-c3ccccc3C)c3ccccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NXNFEHLJVCONQK-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.55, ALogP 5.27, HBA 4, HBD 0, PSA 20.64, QED 0.45
Compound (SMILES): Cc1ccccc1-n1cc(CN2CCN(C)CC2)c2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey: XOVLZVJPMGILSB-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.45, ALogP 3.69, HBA 3, HBD 0, PSA 11.41, QED 0.73
Compound (SMILES): Cc1cccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)c1.O=C(O)/C=C/C(=O)O
InChIKey: LAORCBGSBDZHGJ-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 381.52, ALogP 5.26, HBA 3, HBD 0, PSA 11.41, QED 0.48
Compound (SMILES): Cc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1.O=C(O)/C=C/C(=O)O
InChIKey: ZRGAWKBCHIAFSO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in rat hippocampus homogenates after 15 mins by scintillation counting
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.52, ALogP 5.26, HBA 3, HBD 0, PSA 11.41, QED 0.48
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(C)cc1
InChIKey: KAZMSSGLBPOWAP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.46, ALogP 6.26, HBA 3, HBD 0, PSA 29.02, QED 0.35
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)cc1
InChIKey: BPMOKQUHTNKXGX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.42, ALogP 6.09, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: PTQXBFWOZPBDTQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 453.41, ALogP 6.23, HBA 3, HBD 0, PSA 29.02, QED 0.26
Compound (SMILES): C#CCN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1cc(OC)c(OC)c(OC)c1
InChIKey: VPYAHWFMTPEBGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 507.51, ALogP 5.98, HBA 6, HBD 0, PSA 56.71, QED 0.27
Compound (SMILES): CN(Cc1nc2cc(C(F)(F)F)ccc2nc1-c1ccccc1)c1ccc(F)c(F)c1
InChIKey: IQEFAGUYKSJFSD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of human dihydrofolate reductase by spectrophotometry
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 429.39, ALogP 6.23, HBA 3, HBD 0, PSA 29.02, QED 0.36
Compound (SMILES): C[N+](C)(C)CC#CCOC1=NOCC1
InChIKey: WXXOCGISBCTWPW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 acetylcholine receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Kd = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 197.26, ALogP 0.45, HBA 3, HBD 0, PSA 30.82, QED 0.48
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: SBONEZDXYPUBMG-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 498.67, ALogP 3.14, HBA 5, HBD 0, PSA 68.2, QED 0.18
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: IEQWLCPCYRLINB-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 512.7, ALogP 3.53, HBA 5, HBD 0, PSA 68.2, QED 0.17
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: OHRQLLDJJMTURM-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 526.72, ALogP 3.92, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3ccccc3C2=O)CC1.[Br-].[Br-]
InChIKey: VSVJLOGYLZVLIF-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 510.68, ALogP 3.28, HBA 5, HBD 0, PSA 68.2, QED 0.21
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: YQULAJNZLPNTOC-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.73, ALogP 4.29, HBA 5, HBD 0, PSA 68.2, QED 0.16
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: SUCBAFTXAJADPO-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 562.76, ALogP 4.68, HBA 5, HBD 0, PSA 68.2, QED 0.15
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: JUXPEUQOIOVJGS-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M3 receptor in albino guinea pig ileum assessed as stimulation of electrically-induced response
Measurement: EC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 576.78, ALogP 5.07, HBA 5, HBD 0, PSA 68.2, QED 0.13
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCC[N+]1(C)CCC(N2C(=O)c3cccc4cccc(c34)C2=O)CC1.[Br-].[Br-]
InChIKey: KVUWPZMKOMGJMN-UHFFFAOYSA-L
Target: Muscarinic receptor 2 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH27
Assay: Agonist activity at muscarinic M2 receptor in albino guinea pig left atrium assessed as stimulation of electrically-induced response
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 560.74, ALogP 4.44, HBA 5, HBD 0, PSA 68.2, QED 0.19
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@]23CCO3)c(=O)[nH]1
InChIKey: PUKAMKAIIRXNEI-PNHWDRBUSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 510.18, ALogP -1.7, HBA 12, HBD 6, PSA 253.37, QED 0.21
Compound (SMILES): Cc1cc2c(cc1F)c(C#N)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2-c1ncc(F)cn1
InChIKey: VCYDWWJWQPVMIA-LBPRGKRZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.46, ALogP 4.17, HBA 7, HBD 1, PSA 113.56, QED 0.39
Compound (SMILES): OC[C@H]1O[C@H](OC(COc2cccc3ccccc23)COc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: DHDUJZRDNNTZBZ-PNHLWVRCSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Antagonist activity at DC-SIGN-CRD (unknown origin) by competitive binding assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 506.55, ALogP 2.64, HBA 8, HBD 4, PSA 117.84, QED 0.27
Compound (SMILES): COc1ccc2ccc(OCC(COc3ccc4ccc(OC)cc4c3)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2c1
InChIKey: OSBOVHRDSFREOH-YOGXEWEVSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Antagonist activity at DC-SIGN-CRD (unknown origin) by competitive binding assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 566.6, ALogP 2.65, HBA 10, HBD 4, PSA 136.3, QED 0.21
Compound (SMILES): CN(C)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: VDABXKVHAPGDRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.39, ALogP 0.57, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIKey: JNNRPCIJBHGVIT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 371.44, ALogP 1.35, HBA 7, HBD 1, PSA 85.15, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCC4CCNCC4)cc3)nc2n(C)c1=O
InChIKey: ZHRIQRKXGCFORG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 383.45, ALogP 1.4, HBA 7, HBD 2, PSA 93.94, QED 0.69
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQERHYWYFSZMNG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 385.42, ALogP 0.34, HBA 8, HBD 1, PSA 94.38, QED 0.68
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCN4CCCC4)cc3)nc2n(C)c1=O
InChIKey: GYXMFVFGWSOGMV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 369.43, ALogP 1.1, HBA 7, HBD 1, PSA 85.15, QED 0.73
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: NBCQZHKADYYRMQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 348.79, ALogP 1.64, HBA 6, HBD 1, PSA 81.91, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC4CCCC4)cc3)nc2n(C)c1=O
InChIKey: KSHWOQGMYQMWSO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human recombinant adenosine A3 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 10 nM (pChEMBL 8)
Descriptors: MW 340.38, ALogP 1.95, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: DZIHDYAPFJXGGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human recombinant adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-stimulated adenylyl cyclase activity after 20 mins
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 380.41, ALogP 1.29, HBA 8, HBD 1, PSA 99.73, QED 0.51
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCCCN4CCN(Cc5ccccc5Cl)CC4)cc3)nc2n(C)c1=O
InChIKey: ACDUFNNGCHAONI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 523.04, ALogP 2.87, HBA 8, HBD 1, PSA 88.39, QED 0.36
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCCl)cc3)nc2n(C)c1=O
InChIKey: HODQAQNPTXQBAB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 362.82, ALogP 1.56, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCOCC4)cc3)nc2n(C)c1=O
InChIKey: QQSAYTSIIIDHAS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 413.48, ALogP 0.65, HBA 8, HBD 1, PSA 94.38, QED 0.57
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCn4ccnc4)cc3)nc2n(C)c1=O
InChIKey: NPCCNYZXDGBVJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 394.44, ALogP 1.22, HBA 8, HBD 1, PSA 99.73, QED 0.48
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccc(OCCCN4CCC5(CC4)OCCO5)cc3)nc2n(C)c1=O
InChIKey: WHJCTOCJGOSTSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human recombinant adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta counting analysis
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 469.54, ALogP 1.16, HBA 9, HBD 1, PSA 103.61, QED 0.52
Compound (SMILES): C[Si]1(C)CC[Si](C)(C)c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: BAEMXHOCCYKDPE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human RORbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccccc3)ccc21
InChIKey: GMIYPLWLUQQOSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human RORbeta expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.44, ALogP 5.29, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SOBXFHOGOUIEGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 411.49, ALogP 0.89, HBA 7, HBD 3, PSA 153.93, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: SAWSHORGPDYRIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.45, ALogP 1.95, HBA 7, HBD 1, PSA 103.23, QED 0.76
Compound (SMILES): Cc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: CJYRWDLBYJRULF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.47, ALogP 2.26, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccc(S(N)(=O)=O)cc3)SC2)cc1
InChIKey: FMJACHMXQIMJIO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.47, ALogP 1.96, HBA 8, HBD 1, PSA 112.46, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(F)cc2)CS3)cc1
InChIKey: HRZLDPJTPDBJEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 389.44, ALogP 2.09, HBA 7, HBD 1, PSA 103.23, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Cl)cc2)CS3)cc1
InChIKey: RTYDATAEPUGZKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 405.89, ALogP 2.6, HBA 7, HBD 1, PSA 103.23, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc(Br)cc2)CS3)cc1
InChIKey: YTCSFDOWBQOSJI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.34, ALogP 2.71, HBA 7, HBD 1, PSA 103.23, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3n2N=C(c2ccc([N+](=O)[O-])cc2)CS3)cc1
InChIKey: QENORYOIJXQFHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 416.44, ALogP 1.86, HBA 9, HBD 1, PSA 146.37, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccccc4)nn23)cc1
InChIKey: IKEZPRQGHTVWCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.42, ALogP 2.17, HBA 7, HBD 1, PSA 103.24, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRFKWGNAWXLAGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.45, ALogP 2.48, HBA 7, HBD 1, PSA 103.24, QED 0.6
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(S(N)(=O)=O)cc4)nnc3s2)cc1
InChIKey: SRYUHNRSWIZABG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 387.45, ALogP 2.18, HBA 8, HBD 1, PSA 112.47, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(F)cc4)nn23)cc1
InChIKey: YGPZEHFZOXHSQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.41, ALogP 2.31, HBA 7, HBD 1, PSA 103.24, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: ZGOJGPOZFPRXHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.87, ALogP 2.82, HBA 7, HBD 1, PSA 103.24, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: MANUNSBJHRSRMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 436.32, ALogP 2.93, HBA 7, HBD 1, PSA 103.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn23)cc1
InChIKey: DBTDUXPSLRNUSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.42, ALogP 2.08, HBA 9, HBD 1, PSA 146.38, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccccc3)n[nH]c2=S)cc1
InChIKey: DRDFALFWDKGTMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.41, ALogP 2.24, HBA 5, HBD 2, PSA 93.77, QED 0.72
Compound (SMILES): Cc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NNPAMCRBLMSOOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.44, ALogP 2.55, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): COc1ccc(-c2n[nH]c(=S)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQLSHAWXMXDQLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 362.44, ALogP 2.25, HBA 6, HBD 2, PSA 103, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)n[nH]c2=S)cc1
InChIKey: SNJHXIQXIMEJEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 350.4, ALogP 2.38, HBA 5, HBD 2, PSA 93.77, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Cl)cc3)n[nH]c2=S)cc1
InChIKey: YNLOXUUJKODKTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 366.86, ALogP 2.9, HBA 5, HBD 2, PSA 93.77, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(-c3ccc(Br)cc3)n[nH]c2=S)cc1
InChIKey: PMKDHJVYMFOUBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 411.31, ALogP 3.01, HBA 5, HBD 2, PSA 93.77, QED 0.65
Compound (SMILES): C#CCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: MGNWGGGMDKEQIP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 2.75, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): C#CCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: ZARJVZONCZUXPC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 818 nM (pChEMBL 6.090000152587891)
Descriptors: MW 272.26, ALogP 1.98, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: KYRWDFRKPXTVBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 286.28, ALogP 2.37, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1ccc2oc(=O)c(C(=O)OC)cc2c1
InChIKey: IERYQAZZYMPHSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.28, ALogP 2.37, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1cccc2cc(C(=O)OC)c(=O)oc12
InChIKey: JHWXTDWYICAQRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.28, ALogP 2.37, HBA 5, HBD 0, PSA 65.74, QED 0.37
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: PRTRRTCXJMFTIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.38, ALogP 3.82, HBA 5, HBD 0, PSA 65.74, QED 0.28
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: FGGLXLWOYVPTDU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.26, ALogP 2.28, HBA 4, HBD 1, PSA 76.74, QED 0.51
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)Nc3ccc(F)cc3)c(=O)oc2c1
InChIKey: RPXZHPFEEJZXPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.98, HBA 4, HBD 1, PSA 68.54, QED 0.41
Compound (SMILES): C#CCCCOc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(=O)oc2c1
InChIKey: VEDXAFKXMJRIDF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.28, HBA 6, HBD 0, PSA 89.29, QED 0.4
Compound (SMILES): C#CCCCOc1ccc2cc(NC(C)=O)c(=O)oc2c1
InChIKey: CRDZWWWAYLKDRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.3, ALogP 2.54, HBA 4, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): C#CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: ZUCHADSRYKMTHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 228.25, ALogP 2.59, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): C#CCCCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: REPSGCFMBLDAAK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 242.27, ALogP 2.89, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): C#CCCCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1
InChIKey: BNYXCYFQCSBSKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 9.64 nM (pChEMBL 8.020000457763672)
Descriptors: MW 300.31, ALogP 2.76, HBA 5, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): C#CCCCCOc1ccc2oc(=O)c(C(=O)OC)cc2c1
InChIKey: HJVYWROYBSFGBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.31, ALogP 2.76, HBA 5, HBD 0, PSA 65.74, QED 0.36
Compound (SMILES): C#CCCCCOc1ccc2cc(C(=O)c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: CNLMPWJAUKSVMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 4.21, HBA 5, HBD 0, PSA 65.74, QED 0.25
Compound (SMILES): C#CCCCCOc1ccc2oc(=O)c(C(=O)c3ccc(OC)cc3)cc2c1
InChIKey: LPWWJRGFSUAZNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 4.21, HBA 5, HBD 0, PSA 65.74, QED 0.25
Compound (SMILES): C#CCCCCOc1ccc2cc(NC(C)=O)c(=O)oc2c1
InChIKey: XRCONYIDVYDCMZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 299.33, ALogP 2.93, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): C#CCCCCOc1ccc2oc(=O)c(NC(C)=O)cc2c1
InChIKey: BWWPPUWUBYHVON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.33, ALogP 2.93, HBA 4, HBD 1, PSA 68.54, QED 0.51
Compound (SMILES): C#CCCCCOc1ccc2ccc(=O)oc2c1
InChIKey: DELPHQSATGCEPA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 242.27, ALogP 2.98, HBA 3, HBD 0, PSA 39.44, QED 0.46
Compound (SMILES): C#CCCCCOc1ccc2c(C)cc(=O)oc2c1
InChIKey: AIECALGLXZTSBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 256.3, ALogP 3.28, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): C#CCCCCOc1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1
InChIKey: UNIGFONODZDSDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 4.65, HBA 4, HBD 0, PSA 48.67, QED 0.35
Compound (SMILES): COC(=O)c1cc2ccc(OCc3cccc(F)c3)cc2oc1=O
InChIKey: NCEUAXZXYIXBKB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.3, ALogP 3.3, HBA 5, HBD 0, PSA 65.74, QED 0.54
Compound (SMILES): COC(=O)c1cc2cc(OCc3cccc(Cl)c3)ccc2oc1=O
InChIKey: BFOVVXJCRXPHLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.75, ALogP 3.81, HBA 5, HBD 0, PSA 65.74, QED 0.53
Compound (SMILES): COC(=O)c1cc2ccc(OCCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: BCJKVIGAOPGVQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected insect cells assessed as hydrogen peroxide production using p-tyramine as substrate incubated for 30 mins prior to substrate addition measured for 45 mins by Amplex Red monoamine oxidase assay
Measurement: IC50 = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 358.78, ALogP 3.85, HBA 5, HBD 0, PSA 65.74, QED 0.51