lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CC(c2ccccc2)=NN(C(=O)c2ccc(Cl)c(Cl)c2)C1
InChIKey: GCAMTQZMWGXQSY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.27, ALogP 5.27, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KPSUCSFDXUGYRG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 498.03, ALogP 5.09, HBA 4, HBD 0, PSA 43.86, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CC(=O)O)cc1
InChIKey: MXCKAVLYUBTYOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 289.34, ALogP 0.12, HBA 4, HBD 4, PSA 121.85, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NO)C(C)(C)C
InChIKey: OMIBTIQYUVOLKA-QHAWAJNXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 520.65, ALogP 1.93, HBA 6, HBD 5, PSA 153.7, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/CC(=O)NCC(=O)O)cc1
InChIKey: WMOGOUSLGCJYBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 346.39, ALogP -0.77, HBA 5, HBD 5, PSA 150.95, QED 0.26
Compound (SMILES): N=C(N)NCCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: SWRXYVBOOOJKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.48, ALogP -0.25, HBA 5, HBD 7, PSA 183.75, QED 0.14
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1cccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c1
InChIKey: GMDJBNDWRYPPBA-VGENTYGXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.51, ALogP 2.96, HBA 8, HBD 6, PSA 186.7, QED 0.15
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCCCCCCCCNC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: UXBLTQHRJBAYNB-DFEHQXHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 546.62, ALogP 4.38, HBA 8, HBD 6, PSA 186.7, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCCC2C(=O)O)cc1
InChIKey: VHZVQRFYYPOCQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.4, ALogP 0.58, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2cccnc12)C(=O)NO)C(C)(C)C
InChIKey: BRZXSVRUJXSSFG-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 472.59, ALogP 2.56, HBA 6, HBD 4, PSA 129.65, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1cccs1)C(=O)CC2
InChIKey: MNEGJUFMXCJITI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.46, ALogP 3.4, HBA 5, HBD 1, PSA 63.24, QED 0.93
Compound (SMILES): CCCCCCCCCCC=C=CCOCc1ccc(CCC(=O)O)cc1
InChIKey: MCMUMOZMOYPFSK-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.55, ALogP 6.46, HBA 2, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): CCCCCCCCC#CCSCc1cccc(CCC(=O)O)c1
InChIKey: NYQWEAKIXFWIFO-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.54, ALogP 5.69, HBA 2, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(=C3c4ccccc4-c4ccccc43)C2=O)CC1
InChIKey: QVLZRPLBLMCLNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.61, ALogP 4.45, HBA 5, HBD 0, PSA 53.09, QED 0.29
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](CC1(F)F)[C@@H]2C(=O)O
InChIKey: BYEDBNFXHDLGBU-NHDVCMSYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.16, ALogP -0.25, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): N[C@@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: VLZBRVJVCCNPRJ-ZQGRQUNCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to block 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in non-neuronal cell line expressing human Metabotropic glutamate receptor 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.37, ALogP 2.82, HBA 4, HBD 3, PSA 109.85, QED 0.76
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: FBICEOFMWBPEIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 533.59, ALogP 5.48, HBA 4, HBD 0, PSA 43.86, QED 0.3
Compound (SMILES): NC1CCc2cccc(O)c2C1
InChIKey: XFVYVTYPFIERLX-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Cl)cn1
InChIKey: WKQYUKZTJBSBFV-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of LTC4 (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.84, ALogP 3.75, HBA 2, HBD 3, PSA 52.74, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIKey: HFHAVERNVFNSHL-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: P61076
Assay: Inhibition of Plasmodium falciparum TrxR
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.55, ALogP 3.18, HBA 4, HBD 0, PSA 86.28, QED 0.61
Compound (SMILES): N[C@@]1(C(=O)O)CC(O)[C@@H]2[C@H]1[C@@]2(F)C(=O)O
InChIKey: IQUCMQGRKGYOJI-QEGHEOBESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 219.17, ALogP -1.43, HBA 4, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)NO)C(C)(C)C
InChIKey: UIJLTUOXWZPTFC-IXDOHACOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 549.49, ALogP 1.54, HBA 6, HBD 5, PSA 153.7, QED 0.22
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCN1CCN(c2ccccc2)CC1
InChIKey: CQVULHXMNDQWED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.58, ALogP 4.44, HBA 4, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): NC1CCc2cc(O)ccc2C1
InChIKey: QXGFZXONNHGLNR-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CCN(CC)CC)c1C2=O
InChIKey: VJLWMFJSEUYNRS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 492.62, ALogP 3.8, HBA 6, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cc2ccccc2n(C)c1=O)C(=O)NO)C(C)(C)C
InChIKey: NLDPPTDLJLPBHD-HLAWJBBLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 502.61, ALogP 1.87, HBA 7, HBD 4, PSA 138.76, QED 0.29
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N+](C)(CC)CC)ccc1C2=O.[I-].[I-]
InChIKey: XYFFAGXVIRERFN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.69, ALogP 4.09, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): CCCCCCCCCC/C=C/COCc1ccc(CCC(=O)O)cc1
InChIKey: YIOIWUHXZCTWMX-VAWYXSNFSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.54, ALogP 6.31, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccc(F)cc2)=N1
InChIKey: MFLFGBFDXCPCBG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 351.21, ALogP 4.77, HBA 2, HBD 0, PSA 32.67, QED 0.77
Compound (SMILES): C[C@]1(C(=O)O)[C@@H]2CC[C@@](N)(C(=O)O)[C@@H]21
InChIKey: WXRKAQKFVNVVIZ-QLKUOXBQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): CCCCCC#CCCOCc1cccc(CCC(=O)O)c1
InChIKey: JLRWKSMWTBLWPL-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.41, ALogP 4.19, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): O=C1CC(=C(c2ccccc2)c2ccccc2)C(=O)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: WSEDALHSRBCEIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against serotonin 5-HT1A receptor in rat cerebral cortex membrane using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 483.59, ALogP 4.6, HBA 4, HBD 0, PSA 43.86, QED 0.36
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c1C(=O)c1cccc(NC(=O)CCN(C)C)c1C2=O
InChIKey: YXNNAMQSLYSKND-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.51, ALogP 2.24, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCC3)cc1C2=O
InChIKey: AVCYWBDVOQIQGH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 488.59, ALogP 3.31, HBA 6, HBD 2, PSA 98.82, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: JCQVNHZHSDWZDJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.24, ALogP 4.64, HBA 3, HBD 0, PSA 41.9, QED 0.8
Compound (SMILES): C[N+]1(CCC(=O)Nc2cccc3c2C(=O)c2cccc(NC(=O)CC[N+]4(C)CCCCC4)c2C3=O)CCCCC1.[I-].[I-]
InChIKey: IFNKADCDBAFVTB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 546.71, ALogP 4.38, HBA 4, HBD 2, PSA 92.34, QED 0.41
Compound (SMILES): OC1(c2ccsc2)CN2CCC1CC2
InChIKey: BPKMMXKNCOJMOQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 209.31, ALogP 1.66, HBA 3, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): OC1(c2ccoc2)CN2CCC1CC2
InChIKey: UQJWNKBCCOMUAD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 193.25, ALogP 1.19, HBA 3, HBD 1, PSA 36.61, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)C(C)C)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: ZKIPGLALAMDBLY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.65, ALogP 5.99, HBA 4, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: SISPXFSWCVYARF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.44, ALogP 4.64, HBA 4, HBD 0, PSA 64.35, QED 0.66
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCN(CC)CC)cccc1C2=O
InChIKey: DHHZSQSAPLVDAV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.62, ALogP 3.8, HBA 6, HBD 2, PSA 98.82, QED 0.4
Compound (SMILES): CCOC(=O)C1C(c2ccc3c(ccn3C)c2)CC2CCC1N2C
InChIKey: OQJPSRDMUHEIGX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 326.44, ALogP 3.31, HBA 4, HBD 0, PSA 34.47, QED 0.81
Compound (SMILES): CCOC(=O)C1C(c2ccc3c(ccn3CC)c2)CC2CCC1N2C
InChIKey: CVPBQVINTITVFJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 340.47, ALogP 3.79, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): CCOC(=O)C1C2CCC(CC1c1ccc(-c3cccn3C)cc1)N2
InChIKey: GTYWOJXLKBBLCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 338.45, ALogP 3.48, HBA 4, HBD 1, PSA 43.26, QED 0.87
Compound (SMILES): CCOC(=O)C1C(c2ccc(-c3cccn3C)cc2)CC2CCC1N2C
InChIKey: NXORNPDSIJCZRC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [125I]RTI-55 from Dopamine transporter of rat striatal membrane
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.48, ALogP 3.82, HBA 4, HBD 0, PSA 34.47, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccccc2)=N1
InChIKey: IIURABUWDUCHOI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): O=C(c1ccc(Br)cc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: XPTQEZCSKFHDNI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.67, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(CCN1CCCCC1)Nc1cccc2c1C(=O)c1c(NC(=O)CCN3CCCCC3)cccc1C2=O
InChIKey: WEYBKYFHELFIPD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 516.64, ALogP 4.09, HBA 6, HBD 2, PSA 98.82, QED 0.47
Compound (SMILES): C1COC(C2CN3CCC2CC3)C1
InChIKey: NNROOISLPANLCU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)NC[C@@H]23)cc1OC1CCCC1
InChIKey: CXPNXCHISHWKQD-CABCVRRESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.4, ALogP 2.9, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): OC1(c2cc3ccccc3o2)CN2CCC1CC2
InChIKey: POFHOXXJFNDMNR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 243.31, ALogP 2.35, HBA 3, HBD 1, PSA 36.61, QED 0.83
Compound (SMILES): OC1(c2cccs2)CN2CCC1CC2
InChIKey: ZKPUVCWMJJDKRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 209.31, ALogP 1.66, HBA 3, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: LFRFMZVSPPXQJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.69, ALogP 6.78, HBA 4, HBD 1, PSA 62.4, QED 0.28
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CC[N+](C)(CC)CC)cccc1C2=O.[I-].[I-]
InChIKey: FEUREKJPCPYUKN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 522.69, ALogP 4.09, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): CN(C)CCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CCN(C)C)cccc1C2=O
InChIKey: ANVAUNVCPJJTSF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 436.51, ALogP 2.24, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): CC1Cc2sc3ccccc3c2CN1
InChIKey: NKCVGSDILMNQPS-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibition of bovine PNMT by radiochemical assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 203.31, ALogP 2.94, HBA 2, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): OCC1Cc2ccc(Cl)c(Cl)c2CN1
InChIKey: BYNFMAOUMAKLOM-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibitory activity measured against bovine adrenal phenylethanolamine N-methyltransferase(PNMT)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 232.11, ALogP 2, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CC=CC(c2ccccc2)=N1
InChIKey: HXRWXTPIAKXJDL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.2, ALogP 4.41, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): Clc1ccc(CN2CCCC(c3ccccc3)=N2)cc1Cl
InChIKey: GZNAJJDNARMWJF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.24, ALogP 4.99, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc2ncnc(O)c2c1)C(=O)NO)C(C)(C)C
InChIKey: GPENKXZRTRUYOG-BPQIPLTHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 538.63, ALogP 0.43, HBA 9, HBD 6, PSA 199.71, QED 0.18
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)CC[C@@H]23)cc1OC1CCCC1
InChIKey: PENUWCJNZWDLCW-CVEARBPZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 315.41, ALogP 3.49, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): O=C(CCN1CCOCC1)Nc1cccc2c1C(=O)c1c(NC(=O)CCN3CCOCC3)cccc1C2=O
InChIKey: UJQRITJTWKOBET-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): COC(=O)c1cc(C(=CCC2OCCO2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: BYKZWLMMCAUSRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 511.35, ALogP 4.78, HBA 8, HBD 0, PSA 89.52, QED 0.47
Compound (SMILES): CCCCCCCCCCC#CCOCc1ccc(CCCC(=O)O)cc1
InChIKey: GOEPHERCGFFDHZ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: Inhibitory activity against conversion of [1-14C]arachidonic acid to 12-HPETE and its reduction product 12-HETE by porcine leukocyte type 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.55, ALogP 6.14, HBA 2, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccc(Cl)c(Cl)c2)=N1
InChIKey: UCJIPGPBTFGJEQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.11, ALogP 5.94, HBA 2, HBD 0, PSA 32.67, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(CO)C(=O)O)cc1
InChIKey: FMHTWDQAFBPUBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 319.36, ALogP -0.52, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)cc1)OCc1ccccc1
InChIKey: CBOLHARMZJJAHQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity was measured against human leukocyte elastase.
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 466.47, ALogP 3.39, HBA 7, HBD 1, PSA 119.08, QED 0.55
Compound (SMILES): COC(=O)CCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: WRZPNFYVQBGUPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(rc)-oligo(dg) as the template primer.
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 511.35, ALogP 4.97, HBA 8, HBD 0, PSA 97.36, QED 0.34
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CN
InChIKey: IKLCJBYIPVYPTF-SUNBHHBFSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: The compound was tested for its inhibitory activity against pig Squalene epoxidase at pH 8.8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 425.75, ALogP 9.54, HBA 1, HBD 1, PSA 26.02, QED 0.19
Compound (SMILES): C/C(=C\CC/C=C(\C)CC/C=C(\C)CCCNC1CC1)CC/C=C(\C)CCCNCCCCCCN
InChIKey: DPTJCUZJGNJKAT-FFMXKFNASA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: The compound was tested for its inhibitory activity against pig Squalene epoxidase at pH 7.4
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.87, ALogP 8.53, HBA 3, HBD 3, PSA 50.08, QED 0.09
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: BGXXLRSGNGWIOR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.77, ALogP 3.89, HBA 4, HBD 0, PSA 75.81, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccccc2)cc1-c1ccc(CN2CCCCCC2c2ccccc2)[nH]1
InChIKey: RTJYNDZSOVYLSA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 516.66, ALogP 6.58, HBA 5, HBD 1, PSA 71.63, QED 0.27
Compound (SMILES): COc1cc2nc3c(c(O)c2cc1OC)CCC(CNC(=O)c1ccco1)C3
InChIKey: OOWAZNPOGJVTHK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 382.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.82, QED 0.7
Compound (SMILES): CC(C)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)c1ccccc1
InChIKey: BQXWWDVKJFOOSA-SCFUHWHPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]DPCPX from Adenosine A1 receptor of bovine cortical membranes without GTP
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.42, ALogP 0.98, HBA 9, HBD 3, PSA 128.54, QED 0.59
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCCC(c2ccccc2)=N1
InChIKey: YAFBUYLGFUEMRI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 300.31, ALogP 3.61, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): CC(O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: SRPVTEVXPLENHB-ZMAUEPLISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.64, ALogP 0.03, HBA 6, HBD 5, PSA 180.21, QED 0.16
Compound (SMILES): NC(=O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: DMDYTFDRSYGVPY-SFTDATJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 545.67, ALogP -0.09, HBA 6, HBD 5, PSA 203.07, QED 0.13
Compound (SMILES): CCCCc1ccc(C2=NN(C(=O)c3ccc(Cl)c(Cl)c3)CCC2)cc1
InChIKey: CSIUOQFQLFCWSB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against Progesterone receptor in human TE85 osteosarcoma cells was determined using (Z)-[125I]-17-alpha-(2-iodovinyl)-19-nor-testosterone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.33, ALogP 5.98, HBA 2, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC(C)C)O1
InChIKey: DUHMEXGGVGTKKD-NFRRBDOJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 464.64, ALogP 5.35, HBA 5, HBD 1, PSA 55.76, QED 0.61
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCCC(c2ccc(Br)cc2)=N1
InChIKey: KDYPCNJWRPAIGJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.11, ALogP 5.4, HBA 2, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCCC(c2ccc(F)cc2)=N1
InChIKey: MKZDDTPXEWPKGB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 327.32, ALogP 3.37, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: UBBXGQZDMHJNSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.6, ALogP 4.97, HBA 4, HBD 0, PSA 43.86, QED 0.22
Compound (SMILES): NCCCCC(/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: BWAPUKBOGBNVIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 360.46, ALogP 0.61, HBA 5, HBD 5, PSA 147.87, QED 0.2
Compound (SMILES): c1ccc2c(c1)CC(C1CN3CCC1CC3)O2
InChIKey: BFKVAWMWDMHLEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 229.32, ALogP 2.33, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc2oc(C3CN4CCC3CC4)cc2c1
InChIKey: DTDHZMMUUQJYIO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 227.31, ALogP 3.24, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): COc1ccc(CC2CNC(=O)N2)cc1OC1CCCC1
InChIKey: YOFWLAASFMHLAD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.36, ALogP 2.24, HBA 3, HBD 2, PSA 59.59, QED 0.87
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)OC[C@@H]23)cc1OC1CCCC1
InChIKey: BKNKLCIFIKUCEU-CABCVRRESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human Phosphodiesterase 4B
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.39, ALogP 3.32, HBA 4, HBD 0, PSA 48, QED 0.85
Compound (SMILES): CN1Cc2cc(C(=O)N3CCC(C4CCNCC4)CC3)ccc2N[C@@H](CC(=O)O)C1=O
InChIKey: PYZOVVQJTLOHDG-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: inhibition of ADP-induced platelet aggregation in human platelet rich plasma
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.53, ALogP 1.77, HBA 5, HBD 3, PSA 101.98, QED 0.68
Compound (SMILES): O=C(/C=C/C1=CC=CN2N=C(c3ccccc3)CC12)N1CCCC[C@H]1CCO
InChIKey: VYLXLPRFXILGDM-OBFHDWGGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity at bovine Adenosine A1 receptor.
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 377.49, ALogP 3.24, HBA 4, HBD 1, PSA 56.14, QED 0.8
Compound (SMILES): CCC[C@@H]1O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SCF)O1
InChIKey: FNTOZAIVEXRQPK-AUXVOCDASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Steroid binding against the rat thymus glucocorticoid receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 472.57, ALogP 4.81, HBA 5, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(C(=O)O)C(O)c2ccccc2)cc1
InChIKey: MTEAPQJRNVJOCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 395.46, ALogP 1.22, HBA 5, HBD 5, PSA 142.08, QED 0.28
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)N(C)S(=O)(=O)c1cccc2cccnc12)C(C)(C)C
InChIKey: SCRXVDGCFAHYTL-JRGCBEDISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE) in blood.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 535.67, ALogP 1.67, HBA 7, HBD 4, PSA 157.8, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/C(Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: FAWIRURPNSYVCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.5, ALogP 2.21, HBA 4, HBD 5, PSA 137.64, QED 0.24
Compound (SMILES): NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: WNYCSKXAMBKIQP-HOPMXRPOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from wild type adenosine A3 receptor expressed in COS7 cells
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 496.31, ALogP 0.87, HBA 9, HBD 4, PSA 131.34, QED 0.37
Compound (SMILES): C1=C(c2coc3ccccc23)C2CCN1CC2
InChIKey: WCQIGWGZUOSGET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacement of [3H]QNB from guinea pig cerebral cortex
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 225.29, ALogP 3.5, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CC[N+](C)(CC)CCC(=O)Nc1ccc(NC(=O)CC[N+](C)(CC)CC)c2c1C(=O)c1ccccc1C2=O.[I-].[I-]
InChIKey: VJLOSVBWYAYGAF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity of telomerase was measured using the TRAP assay.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 522.69, ALogP 4.09, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN[C@H](C(F)(F)F)C2
InChIKey: AZEWYBRFBDWZGW-VIFPVBQESA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory activity against human PNMT
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 246.19, ALogP 2.17, HBA 3, HBD 1, PSA 55.17, QED 0.61
Compound (SMILES): NCCCC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N
InChIKey: BMNMKXIJMGHOID-GOTSBHOMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 545.71, ALogP 0.78, HBA 6, HBD 5, PSA 186, QED 0.13
Compound (SMILES): N=C(N)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ATZXVDFURGHGDC-UIOOFZCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 564.71, ALogP 2.1, HBA 5, HBD 5, PSA 157.48, QED 0.13
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCN1CCN(CCCNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: DSMTTZLNZMHMFT-DFEHQXHXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity determined by measuring the ability to block [3H]- thymidine uptake in HER-14 cells stimulated by EGF
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 574.64, ALogP 1.65, HBA 10, HBD 6, PSA 193.18, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCCC(=O)O)cc1
InChIKey: JZWYSVWTQHKGPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 317.39, ALogP 0.9, HBA 4, HBD 4, PSA 121.85, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\CCC(=O)O)cc1
InChIKey: FQRCVIJHGCLTJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 303.37, ALogP 0.51, HBA 4, HBD 4, PSA 121.85, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1SC1CCCCC1)C(=O)CC2
InChIKey: LWIVKEAWCVURHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.48, ALogP 3.61, HBA 4, HBD 1, PSA 63.24, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1OC1CCCC1)C(=O)CC2
InChIKey: RDJXLQRLYQNOSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.39, ALogP 2.51, HBA 4, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1cccc(F)c1)C(=O)CC2
InChIKey: DGOKANWSGARZDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.42, ALogP 3.48, HBA 4, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1O
InChIKey: FJBBGBKOTRTXKF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.43, ALogP 2.57, HBA 7, HBD 2, PSA 114.61, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@@]1(CCO)COC(=O)C1
InChIKey: FEPNQNVZHJMHEN-JOCHJYFZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20] phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 384.56, ALogP 4.94, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCCCn1c(=O)n(CCCC)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: GLDVDHRAIOSBLU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 593.73, ALogP 6.49, HBA 8, HBD 1, PSA 97.52, QED 0.2
Compound (SMILES): CCCn1c(=O)n(CCC)c2cc3c(N4CCN(C(=O)Nc5ccc(Oc6ccccc6)cc5)CC4)ncnc3cc21
InChIKey: UJAXJPKZSZPTRE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 565.68, ALogP 5.71, HBA 8, HBD 1, PSA 97.52, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)N1CCN(c2ncnc3cc(OCc4ccccc4)c(OCc4ccccc4)cc23)CC1
InChIKey: OLJDZZQCBICVOJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet-derived growth factor receptor beta phosphorylation was measured in intact cells using a two-site enzyme linked immunosorbent assay (ELISA)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 637.74, ALogP 7.93, HBA 7, HBD 1, PSA 89.05, QED 0.16
Compound (SMILES): COc1cc2nc3c(c(N)c2cc1OC)CCC(CNC(=O)c1ccc(C(F)(F)F)cc1)C3
InChIKey: FTEVEABUGCVYPW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity measured in CHO cells expressing human cloned Alpha-1A adrenergic receptor expressed as pKi
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.47, ALogP 4.39, HBA 5, HBD 2, PSA 86.47, QED 0.59
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCN1CCN(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)CC1
InChIKey: VUEAWOKXEQLRJW-AYKLPDECSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) phosphorylation of the exogenous substrate poly(Glu6, Ala3,Tyr) (polyGAT)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 503.52, ALogP 1.28, HBA 9, HBD 5, PSA 181.15, QED 0.21
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NGYMIVILOPOFDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.61, ALogP 5.85, HBA 4, HBD 0, PSA 43.86, QED 0.17
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(=O)n(CC(=O)O)ccc3c2)cc1
InChIKey: WBYGXYNVNRWGSI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.36, ALogP 1.95, HBA 5, HBD 3, PSA 118.4, QED 0.46
Compound (SMILES): O=C1CC(=C2c3ccccc3-c3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: BMFXKJVYUBXLFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A (5-HT1A) receptor in rat cerebral cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.05, ALogP 5.48, HBA 4, HBD 0, PSA 43.86, QED 0.2