lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CCc2cccc(C)c21.Cl
InChIKey: LJCOZBDBGBEZNJ-ZFNKBKEPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.4, ALogP 2.82, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: LVFOKOCPQCOYER-VOMIJIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 4519 nM (pChEMBL 5.340000152587891)
Descriptors: MW 328.43, ALogP 3.24, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CCC1(CC)CN([C@@H](c2cccc(F)c2)[C@H](O)CNC)c2ccccc21.Cl
InChIKey: IYXFYMMSRUEOGZ-BHDTVMLSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 8971 nM (pChEMBL 5.050000190734863)
Descriptors: MW 356.49, ALogP 4.03, HBA 3, HBD 2, PSA 35.5, QED 0.79
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCC2)c2ccccc21.Cl
InChIKey: VKFRVICFXISTJZ-BHDTVMLSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 1969 nM (pChEMBL 5.710000038146973)
Descriptors: MW 354.47, ALogP 3.78, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: AODZXHQGKFCEBO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 503.71, ALogP 6.17, HBA 4, HBD 2, PSA 68.18, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: OLSNXEOXWIBURX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 435.71, ALogP 5.16, HBA 4, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Cl)c2)cc1-c1c(Br)cnn1C
InChIKey: BQDQNHMUANFRRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 435.71, ALogP 5.16, HBA 4, HBD 2, PSA 68.18, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C
InChIKey: MUUOYNXCYHNXFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(F)c2)cc1-c1c(Br)cnn1C
InChIKey: HBIPIGQKQYCXGR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MDTYNDPHGHTQTJ-QHCPKHFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 0.186 nM (pChEMBL 9.729999542236328)
Descriptors: MW 444.62, ALogP 4.33, HBA 5, HBD 1, PSA 42.84, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: PYPHZFKZPWVUSJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 5.57 nM (pChEMBL 8.25)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: SWEZRIWMOXWKPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 7.73 nM (pChEMBL 8.109999656677246)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): O=S1(=O)NCN(CCF)c2ccc(Cl)cc21
InChIKey: PDYLKRWZXXTAQJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 264.71, ALogP 1.37, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1
InChIKey: BHEHWPCMASWZFW-YVLHZVERSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 315.38, ALogP 4.19, HBA 2, HBD 2, PSA 57.78, QED 0.7
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1cccc2c1CCCC2
InChIKey: WVNWHJPSOSWAIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc(Cl)cc1
InChIKey: SYAUTGAAPMIURX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc2c(c1)CCCC2
InChIKey: BGAPKKDCEBLISH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 325.44, ALogP 3.46, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1cccc(Cl)c1
InChIKey: BFFZZCHXDAGWKT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 305.79, ALogP 3.24, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): COc1cc(/C=C2\SC(=N)NC2=O)ccc1OCCCOc1cc(C)cc(C)c1
InChIKey: WYNQMPRRXLNUQG-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 412.51, ALogP 4.3, HBA 6, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): CNCc1c(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c(C)nn1C
InChIKey: MGOLGCRWUARCLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 2375 nM (pChEMBL 5.619999885559082)
Descriptors: MW 492.61, ALogP 4.32, HBA 8, HBD 4, PSA 127.28, QED 0.2
Compound (SMILES): Cc1nn(C)c(CNC(C)C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: GHYMNVIBQBGLDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 520.66, ALogP 5.09, HBA 8, HBD 4, PSA 127.28, QED 0.17
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3)c3ccccc3)cc(F)cc2s1
InChIKey: CXQSAMSPGIRXHH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1585 nM (pChEMBL 5.800000190734863)
Descriptors: MW 449.51, ALogP 5.69, HBA 5, HBD 3, PSA 97.43, QED 0.25
Compound (SMILES): N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN)c3ccccc3)cc(F)cc2s1
InChIKey: DDPUNJKAKZZDPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 2115 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.55, ALogP 5.15, HBA 6, HBD 4, PSA 123.45, QED 0.21
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(F)c1
InChIKey: ZKWLYZRHRQHRJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.55, ALogP 5.94, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(F)cc1
InChIKey: KOPLSXVYIPSQDU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.55, ALogP 5.94, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(Cl)c1
InChIKey: VPTKQCSHGRXJBG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 480, ALogP 6.45, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(Cl)cc1
InChIKey: LIHNAFWESVHZMA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 480, ALogP 6.45, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC2(CCCCC2)c2ccccc21.Cl
InChIKey: HMQMRPICUDGPQP-NSLUPJTDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 4917 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.5, ALogP 4.17, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: WBTKYJAWLLWAMV-VOMIJIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 2871 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.44, ALogP 3.11, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): CNC[C@@H](O)[C@H](c1cc(F)cc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: NKULKNQOSDDCTA-VOMIJIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 5293 nM (pChEMBL 5.28000020980835)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2cc(F)ccc21.Cl
InChIKey: IQUWBNFDLZZVRR-VOMIJIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccc(F)cc21.Cl
InChIKey: HQJTZVWELLEYIW-VOMIJIAVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 4992 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)Nc2ccccc2F)cc1-c1c(Br)cnn1C
InChIKey: CKTGWMCLLCJMCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Br)cc2)cc1-c1c(Br)cnn1C
InChIKey: JOYVKNXZLYVXDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 480.16, ALogP 5.26, HBA 4, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1c(Br)cnn1C
InChIKey: FCFLWJSPGSCBSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 469.26, ALogP 5.52, HBA 4, HBD 2, PSA 68.18, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1-c1c(Br)cnn1C
InChIKey: PFXSDMITUDDRFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 469.26, ALogP 5.52, HBA 4, HBD 2, PSA 68.18, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1-c1c(Br)cnn1C
InChIKey: RZKKRHPYWSDEPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 443.3, ALogP 4.7, HBA 5, HBD 2, PSA 85.25, QED 0.56
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2ccc(O)cc2C1
InChIKey: XNAZWCRZSGGAMO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 0.818 nM (pChEMBL 9.09000015258789)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccc(O)c3ncccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: WUJBQGWQEZSHSL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells
Measurement: Ki = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): CC(C)(C)c1cc2c(OCC(=O)O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)O)C2
InChIKey: ZETVCUDJYLSJEM-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes assessed as InsP2 production
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 881.07, ALogP 9.41, HBA 8, HBD 4, PSA 186.12, QED 0.09
Compound (SMILES): O=C(O)COc1c2cccc1Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)Sc1cccc(c1OCC(=O)O)S2
InChIKey: SECUQCUBHXCQEA-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes assessed as InsP2 production
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 728.8, ALogP 6.46, HBA 12, HBD 4, PSA 186.12, QED 0.11
Compound (SMILES): O=C(O)COc1cc2cc(c1)Cc1cccc(c1OCC(=O)O)Cc1cc(cc(OCC(=O)O)c1)Cc1cccc(c1OCC(=O)O)C2
InChIKey: LTFQOZCCOWYXMT-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of SiaTnTRI2-induced activation of CD69 high in human lymphocytes assessed as InsP2 production
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 656.64, ALogP 4.22, HBA 8, HBD 4, PSA 186.12, QED 0.15
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: VCPMZDWBEWTGNW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 460.62, ALogP 6.14, HBA 2, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(N)cc32)[nH]1
InChIKey: XYONNOXYJMPBMA-GHXNOFRVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 253.31, ALogP 2.71, HBA 2, HBD 3, PSA 70.91, QED 0.54
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccc(Cl)cc1Cl
InChIKey: UEHPPVRTIBYAFR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 340.24, ALogP 3.89, HBA 5, HBD 3, PSA 93.61, QED 0.66
Compound (SMILES): COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)nc(N)c23)c1
InChIKey: VRBQJPJAOYGKGC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 > 46000 nM (pChEMBL 4.336999893188477)
Descriptors: MW 331.4, ALogP 2.6, HBA 7, HBD 3, PSA 112.07, QED 0.67
Compound (SMILES): Cc1[nH]c2nc(N)nc(N)c2c1Sc1ccccc1
InChIKey: ZBAZFVFPFSAMRI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 271.35, ALogP 2.58, HBA 5, HBD 3, PSA 93.61, QED 0.67
Compound (SMILES): Nc1nc(N)c2c(CCCc3cc(Cl)ccc3Cl)c[nH]c2n1
InChIKey: KPMDOQJJXIXPQH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 336.23, ALogP 3.6, HBA 4, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): COc1ccc(OC)c(CCCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: NIWUWGYGSDKPLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 327.39, ALogP 2.31, HBA 6, HBD 3, PSA 112.07, QED 0.64
Compound (SMILES): COc1cc(CCCc2c[nH]c3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: LBMNCCGEGLXNGB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 357.41, ALogP 2.32, HBA 7, HBD 3, PSA 121.3, QED 0.59
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)OCC(Oc1cc(F)cc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: SMMZRDAVBONMHW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 506.6, ALogP 5.75, HBA 6, HBD 3, PSA 100.67, QED 0.2
Compound (SMILES): N=C(N)c1cc2c(O[C@@H](c3ccccc3)c3nc(-c4ccccc4)no3)cccc2s1
InChIKey: QUNDYCNUUZNGBN-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by amidolytic assay
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.5, ALogP 5.4, HBA 6, HBD 2, PSA 98.02, QED 0.28
Compound (SMILES): N=C(N)c1cc2c(OCc3ccccc3)cccc2s1
InChIKey: BMADCBRXHDOABZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 282.37, ALogP 3.76, HBA 3, HBD 2, PSA 59.1, QED 0.57
Compound (SMILES): N=C(N)c1cc2c(OCc3nc4ccccc4s3)cccc2s1
InChIKey: NWOWVTPJLDDLDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 339.45, ALogP 4.37, HBA 5, HBD 2, PSA 71.99, QED 0.43
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc(C(F)(F)F)c1
InChIKey: FJAJNPTVVSIQEH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 513.56, ALogP 6.82, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: PUGHDSORZNLDBF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 513.56, ALogP 6.82, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C
InChIKey: QPNYAFGLQDXISG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1C
InChIKey: YZYXNEKGJISLEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.61, ALogP 6.12, HBA 4, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: YZJOPQCWTRXOHP-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.43, ALogP 3.24, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: QZVQFWATMTZJGK-URBRKQAFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in human JAR cells
Measurement: IC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 346.42, ALogP 3.38, HBA 3, HBD 2, PSA 35.5, QED 0.87
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CCSCC)c1=O
InChIKey: MVVWCXJLPQXNJG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.47, ALogP 2.72, HBA 6, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)CC1
InChIKey: CQWBHMMWZICZRH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 369.43, ALogP 0.5, HBA 7, HBD 2, PSA 119.03, QED 0.81
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(NC3CCN(C(=O)c4ccccc4)CC3)ncc1CC2
InChIKey: DIASEXMEBNQQHZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.5, ALogP 1.79, HBA 7, HBD 2, PSA 119.03, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(OC)c(-c3c(Br)cnn3C)c2)cc1
InChIKey: XOBFSDQTMCDCAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 431.29, ALogP 4.51, HBA 5, HBD 2, PSA 77.41, QED 0.62
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(N(C)C)cc2)cc1-c1c(Br)cnn1C
InChIKey: PLZPXAPBUQCPAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.33, ALogP 4.57, HBA 5, HBD 2, PSA 71.42, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1-c1c(Br)cnn1C
InChIKey: YZVIJLBIWGHYKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 443.35, ALogP 5.63, HBA 4, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C
InChIKey: SXWCGHMZZQORDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 426.27, ALogP 4.37, HBA 5, HBD 2, PSA 91.97, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C(C)C
InChIKey: UDZTXQOLLVEQRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 463.76, ALogP 6.2, HBA 4, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JCEFNPWMPAOQID-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIKey: JDFLEUYRGZPZQD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIKey: MLTWOMDQQFOCMD-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.62, ALogP 7.16, HBA 2, HBD 0, PSA 23.55, QED 0.25
Compound (SMILES): Cc1cccc2c1/C(=C/c1ccc(N(C)C)c3ccccc13)C(=O)N2
InChIKey: ZGNHCIFASHEGAU-AQTBWJFISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL by ELISA-based kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.42, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc(OCc4ccccc4)cc3)c[nH]c2n1
InChIKey: AYHBAWVKXMFVHV-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.46, ALogP 3.88, HBA 5, HBD 3, PSA 102.84, QED 0.46
Compound (SMILES): Nc1nc(N)c2c(CCCc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: PBUYUKSADBOLGT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 321.43, ALogP 3.18, HBA 4, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccc4c(c3)CCCC4)c[nH]c2n1
InChIKey: NWNUBPRJQGMNTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.43, ALogP 3.18, HBA 4, HBD 3, PSA 93.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2c(CCCc3ccccc3)c[nH]c2n1
InChIKey: BIVQLAFMRORPJB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR by spectrophotometric assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 267.34, ALogP 2.3, HBA 4, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1cccc(C)c1Sc1[nH]c2nc(N)nc(N)c2c1C
InChIKey: SXEALZPGUDWSCI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 299.4, ALogP 3.2, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Sc2[nH]c3nc(N)nc(N)c3c2C)c1
InChIKey: CHTGFAJLGYOSEX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 299.4, ALogP 3.2, HBA 5, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): COc1ccc(-c2ccc3sc(C(=N)N)cc3c2)cc1OC
InChIKey: FHFYJPXHDJXVJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.39, ALogP 3.87, HBA 4, HBD 2, PSA 68.33, QED 0.57
Compound (SMILES): N=C(N)c1cc2cc(-c3ccc(OCc4ccccc4)cc3)ccc2s1
InChIKey: VZVHZNRYOZAOJD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 358.47, ALogP 5.43, HBA 3, HBD 2, PSA 59.1, QED 0.37
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccccc4)c3)ccc2s1
InChIKey: HCMFEDPYXOWDMW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.47, ALogP 5.43, HBA 3, HBD 2, PSA 59.1, QED 0.37
Compound (SMILES): CCOC(=O)COc1cccc(-c2ccc3sc(C(=N)N)cc3c2)c1
InChIKey: AAQMRULHDUDGMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.43, ALogP 3.79, HBA 5, HBD 2, PSA 85.4, QED 0.4
Compound (SMILES): O=C1CSC(c2ccccc2)CN1
InChIKey: RTCSYBNOEYGSSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 193.27, ALogP 1.59, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): COc1ccc(C2CNC(=O)CS2)cc1
InChIKey: KTKPTOSTWLGTNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat brain mitochondrial suspension
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 223.3, ALogP 1.6, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: CBRYZPDPVZGCMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 237.32, ALogP 1.99, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: WOEGUBDEEHNIKD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 251.35, ALogP 2.38, HBA 3, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)ccc1F
InChIKey: PFPFPRXUFLKLGR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 477.58, ALogP 6.25, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)c1
InChIKey: ALKDPZDQOKEMAM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): COc1ccc(C(CC(C)C)NC(=O)c2cc(COc3ccccc3)ccc2CCC(=O)O)cc1OC
InChIKey: MOTOKILOGAVSPV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 505.61, ALogP 5.82, HBA 5, HBD 2, PSA 94.09, QED 0.3
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccc2c(c1)OCCO2
InChIKey: XRJORJOEXYTMGE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3 receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase intracellular calcium level in presence of 1% BSA by fluorimetry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.6, ALogP 5.57, HBA 5, HBD 2, PSA 94.09, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)c1cnccn1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: GDKNQFAUBXWTLE-RKGOQNIXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 608.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1cnccn1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIKey: MVMFLLQZEBCPKK-MMTMAMTESA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 654.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XGLBOPYPKBXJKE-KGSCVCOFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 638.77, ALogP 4.25, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: MEOWRBUGZDLJTB-YALZDEJBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 728.72, ALogP 4.95, HBA 6, HBD 3, PSA 165.66, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: XPGHVAUYKZIYPM-KGSCVCOFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 774.76, ALogP 6.29, HBA 6, HBD 3, PSA 165.66, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: UBZPSMLHTFSGSZ-YALZDEJBSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 728.72, ALogP 4.95, HBA 6, HBD 3, PSA 165.66, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: BIDFIFYVSRDHGK-KGSCVCOFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 774.76, ALogP 6.29, HBA 6, HBD 3, PSA 165.66, QED 0.05
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(CCCCc1cn([C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)nn1)c1c(C)cc(C)n1[B-]2(F)F
InChIKey: FERPMTXJZUHNMW-ZYMNMGAUSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 26S proteasome beta 2 using RLR as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.93
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC2CCCO2)c1=O
InChIKey: OGPQHEMBKDJNNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cells by microplate beta scintillation counter
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 354.41, ALogP 2.14, HBA 6, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CCSCCn1c(=O)n(CC)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: APJXWDMDHFWEHH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expressed in HEK293 cells by microplate beta scintillation counter
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.44, ALogP 2.33, HBA 6, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCC(=O)NO
InChIKey: ZAFWWWJOUAFSJP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 406.8, ALogP 3.45, HBA 7, HBD 3, PSA 105.6, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NO
InChIKey: GRAAVPHBSRABFO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 420.83, ALogP 3.84, HBA 7, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)NO
InChIKey: UCSIYDCODBRGKW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.86, ALogP 4.23, HBA 7, HBD 3, PSA 105.6, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(F)cc2)cc1-c1c(Br)cnn1C(C)C
InChIKey: AUGKRYGTYDFPKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 447.31, ALogP 5.69, HBA 4, HBD 2, PSA 68.18, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: YVULDVDQRKNGCM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.68, ALogP 4.85, HBA 4, HBD 3, PSA 79.18, QED 0.53
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OC(F)(F)F
InChIKey: JCEKFLMKRPIGFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 489.68, ALogP 6.05, HBA 4, HBD 2, PSA 68.18, QED 0.47
Compound (SMILES): CCOc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: NCGLCBITYFKBDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 449.74, ALogP 5.55, HBA 4, HBD 2, PSA 68.18, QED 0.54
Compound (SMILES): CC(C)Oc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Br)cnn1C
InChIKey: IRENRIFYNDPXQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]DOI from human recombinant 5HT2A receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 463.76, ALogP 5.93, HBA 4, HBD 2, PSA 68.18, QED 0.49
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: AOQSRDPSBXFFQW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Antagonist activity at rat alpha1B N-type Ca2+ channel expressed in HEK293 cells assessed as 0.2 Hz current frequency dependent channel blocking for 2 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): Cc1c(Sc2cc(Cl)c(Cl)cc2Cl)[nH]c2nc(N)nc(N)c12
InChIKey: FAGPXUWNAAPETO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.68, ALogP 4.54, HBA 5, HBD 3, PSA 93.61, QED 0.57
Compound (SMILES): COc1cc(Sc2[nH]c3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: QASSHRWUUXMZLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver DHFR using dihydrofolic acid substrate and NADPH cofactor by spectrophotometric assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 361.43, ALogP 2.61, HBA 8, HBD 3, PSA 121.3, QED 0.63
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4cccc(F)c4)c3)ccc2s1
InChIKey: KIRYGGISEMCYKS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.46, ALogP 5.57, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(OCc4ccc(F)cc4)c3)ccc2s1
InChIKey: LPYBMKRIAXLMNG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 376.46, ALogP 5.57, HBA 3, HBD 2, PSA 59.1, QED 0.35
Compound (SMILES): CCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: ATDGSQDDAVNPIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 265.38, ALogP 2.77, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1CSC(c2ccc(OCc3ccccc3)cc2)CN1
InChIKey: WREDZZPMENXHRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 299.39, ALogP 3.17, HBA 3, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): c1ccc(C2CNCCS2)cc1
InChIKey: SRYHBJDVLOEJNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 179.29, ALogP 2.06, HBA 2, HBD 1, PSA 12.03, QED 0.71