lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)N2Cc3cccn3Cc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N1CCCN(C)CC1
InChIKey: XTIWITBMTVGYLG-PMERELPUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 584.79, ALogP 4.64, HBA 5, HBD 1, PSA 64.06, QED 0.45
Compound (SMILES): CN1CCCN(C(=S)[C@@H]2CCCN2C(=O)NCc2ccc(C(=O)N3Cc4cccn4Cc4ccccc43)c(Cl)c2)CC1
InChIKey: CQQCQRQIFMWQMH-LJAQVGFWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 605.21, ALogP 4.99, HBA 5, HBD 1, PSA 64.06, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1NC(=O)c1ccccc1-c1ccccc1
InChIKey: UILRVXAQZKZLBN-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]AVP from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.6, ALogP 6.55, HBA 5, HBD 2, PSA 79.26, QED 0.29
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)cc2C)n1
InChIKey: HUJUWOZUJZKBDW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in CHO cells
Measurement: Ki = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.47, ALogP 4.13, HBA 6, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cnn(C)c4Nc4ccccc43)c(Cl)c2)n1
InChIKey: MJHMGTYNRCLWJK-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.89, ALogP 4.47, HBA 6, HBD 1, PSA 67.98, QED 0.52
Compound (SMILES): CCCc1cc2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: WRKLSZQCSKSDIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 8.14, HBA 3, HBD 2, PSA 71.33, QED 0.19
Compound (SMILES): CCCc1c(SC)c2cc(NC(=O)C(CC)c3ccccc3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YWRCLPWCJQIOPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta expressed in african green monkey CV1 cells by Gal4 transactivation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): CCCc1c(SC)c2ccc(NC(=O)C(CC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: ZMGXUFQMCWERPK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of radiolabeled GW-2433 from human PPARdelta ligand binding domain expressed in Escherichia coli
Measurement: IC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 576.76, ALogP 8.86, HBA 4, HBD 2, PSA 71.33, QED 0.15
Compound (SMILES): COCc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: ZKQPJCFASKEYAL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.56, ALogP 4.43, HBA 8, HBD 3, PSA 124.48, QED 0.24
Compound (SMILES): CNCc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1
InChIKey: OLHRAPVKZSUQLY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.58, ALogP 4.01, HBA 8, HBD 4, PSA 127.28, QED 0.21
Compound (SMILES): Cc1n[nH]c(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1
InChIKey: DBQIGPPIAXXZLB-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 449.54, ALogP 4.89, HBA 6, HBD 4, PSA 126.11, QED 0.24
Compound (SMILES): COC(=O)Cn1nc(C)c(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c1C
InChIKey: BHABIMFLZUWIMZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 521.6, ALogP 4.54, HBA 9, HBD 3, PSA 141.55, QED 0.17
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)N1CC(C)(C)c2ccccc21.Cl
InChIKey: LVFOKOCPQCOYER-VOMIJIAVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 328.43, ALogP 3.24, HBA 3, HBD 2, PSA 35.5, QED 0.88
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.25, ALogP 4.64, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3c(O)cccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: SWEZRIWMOXWKPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 460.62, ALogP 4.04, HBA 6, HBD 2, PSA 63.07, QED 0.55
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4cccnc4)cc32)[nH]1
InChIKey: BHEHWPCMASWZFW-YVLHZVERSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by ELISA-based kinase assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 30902.95 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 = 77624.71 nM (pChEMBL 4.110000133514404)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 2115 nM (pChEMBL 5.670000076293945)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 478.55, ALogP 5.15, HBA 6, HBD 4, PSA 123.45, QED 0.21
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from cloned dopamine D2L receptor expressed in HEK cells
Measurement: Ki = 4.55 nM (pChEMBL 8.34000015258789)
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 precipitation of human soluble CD69 receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 precipitation of human soluble CD69 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 precipitation of human soluble CD69 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2-alpha1 expressed in HEK293T cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
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: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by ELISA-based kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 28183.83 nM (pChEMBL 4.550000190734863)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 87096.36 nM (pChEMBL 4.059999942779541)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 81283.05 nM (pChEMBL 4.090000152587891)
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 = 4786.3 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 = 11748.98 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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1023.29 nM (pChEMBL 5.989999771118164)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
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: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.5, ALogP 5.4, HBA 6, HBD 2, PSA 98.02, QED 0.28
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)N1CC(C)(C)c2cccc(F)c21.Cl
InChIKey: YZJOPQCWTRXOHP-URBRKQAFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
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 alpha1B/alpha2b/beta1b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P54283
Assay: Antagonist activity at rat brain alpha1B/alpha2b/beta1b N-type calcium channel expressed in HEK293 cells assessed as 0.1 Hz current frequency dependent channel blocking for 2 to 3 mins in presence of Ba2+ by whole-cell patch clamp assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK 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(CCCc3cccc4c3CCCC4)c[nH]c2n1
InChIKey: PBUYUKSADBOLGT-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 = 1288.25 nM (pChEMBL 5.889999866485596)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii DHFR by spectrophotometric assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 267.34, ALogP 2.3, HBA 4, HBD 3, PSA 93.61, QED 0.68
Compound (SMILES): O=C1CSC(c2ccccc2)CN1
InChIKey: RTCSYBNOEYGSSX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki > 100000 nM (pChEMBL 4)
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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki > 100000 nM (pChEMBL 4)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB by spectrophotometrically
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 8680 nM (pChEMBL 5.059999942779541)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
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 EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Displacement of [3H]PGE2 from mouse EP1 receptor expressed in CHO cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 473.61, ALogP 6.42, HBA 3, HBD 2, PSA 75.63, QED 0.34
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 26S proteasome beta 5 using LLVY as substrate
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1056.93
Compound (SMILES): CCSCCn1c(=O)n(CC)c(=O)c2[nH]c(-c3ccccc3)nc21
InChIKey: APJXWDMDHFWEHH-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 = 147.91 nM (pChEMBL 6.829999923706055)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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 T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of human alpha1G T-type calcium channel expressed in HEK293 cells assessed as current dependent channel blocking at -110 mV holding potential with pre-pulse at -100 mV for 1 sec prior to test pulse at -40 mV for 50 ms by whole cell patch clamp assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.07, ALogP 6.8, HBA 2, HBD 0, PSA 23.55, QED 0.28
Compound (SMILES): CCCCOc1ccc(C2CNC(=O)CS2)cc1
InChIKey: ATDGSQDDAVNPIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 10000 nM (pChEMBL 5)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat brain mitochondrial suspension
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
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), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 179.29, ALogP 2.06, HBA 2, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1ccc(C2CNCCS2)cc1
InChIKey: YAPWTYUHWOWUHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 209.31, ALogP 2.07, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCOc1ccc(C2CNCCS2)cc1
InChIKey: GGYNYZIHJHLRIZ-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 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 223.34, ALogP 2.46, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCOc1ccc(C2CNCCS2)cc1
InChIKey: MHUSNQPPWZGBBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 237.37, ALogP 2.85, HBA 3, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCCCOc1ccc(C2CNCCS2)cc1
InChIKey: SHHIIRIFRIVAFS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA by spectrophotometrically
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.39, ALogP 3.24, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): c1ccc(COc2ccc(C3CNCCS3)cc2)cc1
InChIKey: JTMKALFHDSWYGH-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.41, ALogP 3.64, HBA 3, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): CNC(=O)c1nn(C)c2c1CCc1cnc(NC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)nc1-2
InChIKey: KOLSEKSFVMGHDV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 530.66, ALogP 0.41, HBA 9, HBD 2, PSA 142.42, QED 0.57
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCC(=O)NO)cc23)c1
InChIKey: YTSHEQYHNLLMSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 406.44, ALogP 3.42, HBA 7, HBD 3, PSA 105.6, QED 0.22
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NO
InChIKey: CADRLZXVKIQPSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 448.88, ALogP 4.62, HBA 7, HBD 3, PSA 105.6, QED 0.24
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCC(=O)NO)cc23)c1
InChIKey: XFDYLGGJRSOHKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 420.47, ALogP 3.81, HBA 7, HBD 3, PSA 105.6, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: RQYVKBOWLRVISJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of N-terminal GST-tagged human HER2 (Lys676 to Val1255 residues) expressed in baculovirus expression system using biotinylated FLT3 at Tyr589 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA method
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 462.91, ALogP 5.01, HBA 7, HBD 3, PSA 105.6, QED 0.21
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccccc1
InChIKey: KNHPQCFZWPOLFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 511.81, ALogP 6.73, HBA 4, HBD 2, PSA 68.18, QED 0.3
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCc1ccc(Cl)cc1
InChIKey: LHGXUNFGKTTZQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 546.25, ALogP 7.38, HBA 4, HBD 2, PSA 68.18, QED 0.27
Compound (SMILES): Cn1ncc(Br)c1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCc1ccccc1
InChIKey: DWWNKZZQDZOLGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 525.83, ALogP 6.77, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1-c1c(Cl)cnn1C
InChIKey: GGJYDEZYCACGIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human recombinant 5HT2C receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 391.26, ALogP 5.05, HBA 4, HBD 2, PSA 68.18, QED 0.65
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cccc(F)c32)c1C
InChIKey: UQQZPUPMXFCRML-QINSGFPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)c2ccccc12
InChIKey: VFCXONOPGCDDBQ-AQTBWJFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.39, ALogP 4.4, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC
InChIKey: NDFKBGWLUHKMFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.5, ALogP 4.09, HBA 7, HBD 2, PSA 93.73, QED 0.56
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
InChIKey: JFUIMTGOQCQTPF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 392.79, ALogP 2.96, HBA 4, HBD 1, PSA 76.13, QED 0.85
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(OC(F)(F)F)cc1
InChIKey: MIGGRYBADDWXIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.34, ALogP 3.2, HBA 5, HBD 1, PSA 85.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(-c2ccccc2)cc1
InChIKey: KSXBJBDPHYBSET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPARdelta receptor by ligand displacement assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.44, ALogP 3.97, HBA 4, HBD 1, PSA 76.13, QED 0.64
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2cccs2)c1=O
InChIKey: RRZLRRTWZKEJME-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in human HeLa cells by microplate beta scintillation counter
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.48, ALogP 2.67, HBA 7, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1
InChIKey: PLIVFNIUGLLCEK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 expressed in Escherichia coli
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 434.5, ALogP 4.2, HBA 7, HBD 3, PSA 105.6, QED 0.18
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCCCCCC(=O)NO
InChIKey: OYAHQWRTIPQZIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expressed in baculovirus expression system using biotinylated PTP1B at Tyr66 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by DELFIA
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 569.03, ALogP 6.59, HBA 8, HBD 3, PSA 114.83, QED 0.09