lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(F)c(C(F)(F)P(=O)(O)O)c2)cc1
InChIKey: SWENVUQIEAZEHR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 643.56, ALogP 4.43, HBA 8, HBD 3, PSA 167.22, QED 0.19
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1Br
InChIKey: FZLIVVKYVXXGCZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 703.57, ALogP 4.16, HBA 9, HBD 2, PSA 169.85, QED 0.22
Compound (SMILES): NS(=O)(=O)C(F)(F)c1ccc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)cc1F
InChIKey: OGMLETJFLKSCML-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 642.66, ALogP 3.54, HBA 9, HBD 2, PSA 169.85, QED 0.23
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)cc1
InChIKey: HWWHGCXUCFIVJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 628.71, ALogP 2.95, HBA 10, HBD 2, PSA 172.93, QED 0.25
Compound (SMILES): Cc1cc(CN(Cc2ccc(-c3csnn3)cc2)S(=O)(=O)c2ccc(OCC(=O)O)cc2)ccc1C1CC(=O)NS1(=O)=O
InChIKey: HKIBENAIIHSVCC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 642.74, ALogP 3.26, HBA 10, HBD 2, PSA 172.93, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C3CC(=O)NS3(=O)=O)c(Br)c2)cc1
InChIKey: DJXHRBHWQXHOFJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 707.61, ALogP 3.71, HBA 10, HBD 2, PSA 172.93, QED 0.23
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc(C3CC(=O)NS3(=O)=O)c(F)c2)cc1
InChIKey: HNWZLOIKODXYAX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 646.7, ALogP 3.09, HBA 10, HBD 2, PSA 172.93, QED 0.25
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(Br)c(C(F)(F)P(=O)(O)O)cc3c2)cc1
InChIKey: XGUNPEZMRFLJPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 754.52, ALogP 6.2, HBA 8, HBD 3, PSA 167.22, QED 0.12
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(Br)c(C(F)(F)P(=O)(O)O)cc3n2)cc1
InChIKey: WNDUPKPFOJFFCO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 755.51, ALogP 5.6, HBA 9, HBD 3, PSA 180.11, QED 0.14
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc2cc(CN(Cc3ccc(-c4csnn4)cc3)S(=O)(=O)c3ccc(OCC(=O)O)cc3)ccc2cc1Br
InChIKey: LBPOYSHRRGARAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 753.62, ALogP 5.31, HBA 9, HBD 2, PSA 169.85, QED 0.17
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc2nc(CN(Cc3ccc(-c4csnn4)cc3)S(=O)(=O)c3ccc(OCC(=O)O)cc3)ccc2cc1Br
InChIKey: ODPZNNNFKVOUAH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 754.61, ALogP 4.71, HBA 10, HBD 2, PSA 182.74, QED 0.18
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)P(=O)(O)O)cc3c2)cc1
InChIKey: SSOMGKXRFNKWLO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 693.62, ALogP 5.58, HBA 8, HBD 3, PSA 167.22, QED 0.14
Compound (SMILES): O=C(O)COc1ccc(S(=O)(=O)N(Cc2ccc(-c3csnn3)cc2)Cc2ccc3cc(F)c(C(F)(F)P(=O)(O)O)cc3n2)cc1
InChIKey: ARNPBLSVPATIMI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 694.61, ALogP 4.97, HBA 9, HBD 3, PSA 180.11, QED 0.15
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc2cc(CN(Cc3ccc(-c4csnn4)cc3)S(=O)(=O)c3ccc(OCC(=O)O)cc3)ccc2cc1F
InChIKey: JKKJQVBKJKXXOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 692.72, ALogP 4.69, HBA 9, HBD 2, PSA 169.85, QED 0.19
Compound (SMILES): NS(=O)(=O)C(F)(F)c1cc2nc(CN(Cc3ccc(-c4csnn4)cc3)S(=O)(=O)c3ccc(OCC(=O)O)cc3)ccc2cc1F
InChIKey: FRUMGZNRRQRQLG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 693.71, ALogP 4.08, HBA 10, HBD 2, PSA 182.74, QED 0.19
Compound (SMILES): CC(C)(C)OC1Oc2ccccc2-c2nc(NN)ncc21
InChIKey: WJVDIWQRDUFPKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 286.34, ALogP 2.64, HBA 6, HBD 2, PSA 82.29, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cn3ccncc3n2)CC1
InChIKey: DSJVFHQHWWBQAX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.29, ALogP 0.12, HBA 5, HBD 0, PSA 53.74, QED 0.72
Compound (SMILES): CN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1
InChIKey: UFRYSXRFJRIRAF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 3170 nM (pChEMBL 5.5)
Descriptors: MW 278.74, ALogP 1.38, HBA 4, HBD 0, PSA 40.85, QED 0.79
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3[nH]2)CC1
InChIKey: MKMUUKGWFRDCJE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 244.3, ALogP 0.95, HBA 3, HBD 1, PSA 52.23, QED 0.81
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: XWWUQTHQBUNBKK-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 304.78, ALogP 1.85, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): Cc1c(F)ccc2[nH]c(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)nc12
InChIKey: UGGVOGPIDWSWJJ-PHIMTYICSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.35, ALogP 1.64, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4c(F)c(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: KAZMUPAZDCLXBU-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cells coexpressing Ga15 by radioligand filtration binding assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 306.32, ALogP 1.47, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CC(C)CSc1nc(N)cc(=O)[nH]1
InChIKey: IJTCWJMEWGCBRT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 199.28, ALogP 1.1, HBA 4, HBD 2, PSA 71.77, QED 0.56
Compound (SMILES): Nc1cc(=O)[nH]c(SCc2ccccc2)n1
InChIKey: USCKGDQJCBTIGK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at 20% inactivated human sodium channel Nav1.7 expressed in human HEK293 cells by patch-clamp electrophysiological assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 233.3, ALogP 1.64, HBA 4, HBD 2, PSA 71.77, QED 0.62
Compound (SMILES): COc1c2occc2c(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc12
InChIKey: OQHQALGVQDTJDN-XNTDXEJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 assessed as dissociation constant of enzyme-substrate-inhibitor complex using Rh-EVNLDAEFK as substrate by Dixon and Cornish-Bowden plots analysis
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 368.43, ALogP 5.62, HBA 5, HBD 0, PSA 61.81, QED 0.4
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2ccccc12
InChIKey: NOMAJLSWAKZQQU-PMERELPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 506.65, ALogP 5.49, HBA 5, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3cccc(Cl)c3c2=O)c1
InChIKey: WHIWCHUIEMMUMQ-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccc(Cl)cc3c2=O)c1
InChIKey: XOCGQANBNFORCQ-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3ccc(F)cc3c2=O)c1
InChIKey: DWBZPBPIXVLIMT-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.61, ALogP 6.39, HBA 4, HBD 1, PSA 62.55, QED 0.34
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3cc(Cl)ccc3c2=O)c1
InChIKey: SGNRLILGTPMHPX-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Antagonist activity at rabbit B1 bradykinin receptor expressed in CHO cells
Measurement: IC50 > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(-c2coc3c(Cl)cccc3c2=O)c1
InChIKey: JRHYUDHUBOPSER-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccccc3c2=O)cc1
InChIKey: BAVSXHMXJOQHBA-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 492.62, ALogP 6.25, HBA 4, HBD 1, PSA 62.55, QED 0.36
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cccc(Cl)c3c2=O)cc1
InChIKey: ZIKVIXWYHQYBEP-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3ccc(Cl)cc3c2=O)cc1
InChIKey: PLGOLQFYRFOILT-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cc(Cl)ccc3c2=O)cc1
InChIKey: RXSAXCMUQPTDPV-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3c(Cl)cccc3c2=O)cc1
InChIKey: WJLAQUPAQVIHHP-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 527.06, ALogP 6.91, HBA 4, HBD 1, PSA 62.55, QED 0.31
Compound (SMILES): O=C(N[C@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc(-c2coc3cccc(F)c3c2=O)cc1
InChIKey: ZGESOBLLPIMSKB-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.61, ALogP 6.39, HBA 4, HBD 1, PSA 62.55, QED 0.34
Compound (SMILES): Cc1cccc2occ(-c3ccc(C(=O)N[C@H]4CCCc5cc(CN6CCCCC6)ccc54)cc3)c(=O)c12
InChIKey: VQEYUCNVVZABSK-LJAQVGFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human B1 bradykinin receptor expressed in CHO cells by aqueorin-based calcium flux assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 506.65, ALogP 6.56, HBA 4, HBD 1, PSA 62.55, QED 0.33
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1cc(Br)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: UGWJTMBLTCCLLX-IAYSKZJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 535.57, ALogP 6.6, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): O=C([C@@H]1CNC[C@]12CCCc1nc(Cl)ccc12)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: BVBQXGDSJPQNKF-PCUPTAKISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 492.11, ALogP 5.88, HBA 3, HBD 1, PSA 45.23, QED 0.54
Compound (SMILES): Cc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIKey: MIMTYWSHVJRVLA-NYWOQPEYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of soluble APPbeta_NF cleavage
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.69, ALogP 5.54, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): COc1ccc(-c2cccc(C(=O)O)c2)cc1CNC(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HEXFHENKHGBLSE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 453.49, ALogP 5.78, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: GKPPMMTUGMWNMR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 469.99, ALogP 5.12, HBA 5, HBD 2, PSA 82.53, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CCN(c2cccc(C(=O)O)c2)C1
InChIKey: XFLILJZIWPNEBO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.97, ALogP 4.73, HBA 5, HBD 2, PSA 82.53, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NCC1CN(c2cccc(C(=O)O)c2)CCO1
InChIKey: XNEFKBAVEVBCFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 471.97, ALogP 4.11, HBA 6, HBD 2, PSA 91.76, QED 0.56
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)NC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): CN1CCC(COc2ccc3c(Nc4ccc(NC(=O)Nc5cccc(F)c5)cc4)ncnc3c2)CC1
InChIKey: KCVMRCBFSCVBTH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 500.58, ALogP 5.88, HBA 6, HBD 3, PSA 91.41, QED 0.29
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: WLTMYDRAYRGWMO-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): COc1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: VSOBEWDEAFPUPX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 456.55, ALogP 3.81, HBA 7, HBD 2, PSA 97.78, QED 0.44
Compound (SMILES): CN(c1ccccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: HEBHVXJRMDQONJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: QORBSYUFEAFSTK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 561.71, ALogP 3.88, HBA 8, HBD 3, PSA 134.72, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cn1
InChIKey: OOTYDAPLACFYPB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: WXTUWRZQCBDOEW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 519.63, ALogP 3.18, HBA 8, HBD 3, PSA 134.72, QED 0.33
Compound (SMILES): CN(c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1)S(C)(=O)=O
InChIKey: PQISYCKBAAVHIB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 533.66, ALogP 3.2, HBA 8, HBD 2, PSA 125.93, QED 0.36
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(CO)c5)n4n3)cc2)CC1
InChIKey: ZHAUVQVDFHILNB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 456.55, ALogP 3.3, HBA 7, HBD 3, PSA 108.78, QED 0.39
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIKey: QXJBBWIDIJSXNA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)c1
InChIKey: NUBQSBJQEOZDKV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.62, ALogP 3.21, HBA 8, HBD 2, PSA 122.69, QED 0.4
Compound (SMILES): CN(c1ncccc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: JKNCXKNOUNKWSO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 534.65, ALogP 2.6, HBA 9, HBD 2, PSA 138.82, QED 0.35
Compound (SMILES): COc1cccnc1-c1ccc2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12
InChIKey: SYEQKNIMSSBEHO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 457.54, ALogP 3.21, HBA 8, HBD 2, PSA 110.67, QED 0.44
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1
InChIKey: HENGJELRUQAYJK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.5, ALogP 2.59, HBA 8, HBD 2, PSA 114.33, QED 0.49
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnccn5)n4n3)cc2)CC1
InChIKey: CRNDZINQKKIWHU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 428.5, ALogP 2.59, HBA 8, HBD 2, PSA 114.33, QED 0.49
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6c5OC(F)(F)O6)n4n3)cc2)CC1
InChIKey: DZPFKGQUWAWYKE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 506.51, ALogP 4.13, HBA 8, HBD 2, PSA 107.01, QED 0.41
Compound (SMILES): CN(C)Cc1ccc(-c2ccc3cnc(Nc4ccc(C5CCN(CC(N)=O)CC5)cc4)nn23)cc1
InChIKey: UVQDFNNRWWYMIJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.62, ALogP 3.87, HBA 7, HBD 2, PSA 91.79, QED 0.4
Compound (SMILES): CS(=O)(=O)N1Cc2cccc(-c3ccc4cnc(Nc5ccc(C6CCN(CC(N)=O)CC6)cc5)nn34)c2C1
InChIKey: OBKWVNQNMBDGSL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 545.67, ALogP 3.08, HBA 8, HBD 2, PSA 125.93, QED 0.37
Compound (SMILES): NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc6cccnc56)n4n3)cc2)CC1
InChIKey: SMOLATMZTWOLFX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 477.57, ALogP 4.35, HBA 7, HBD 2, PSA 101.44, QED 0.38
Compound (SMILES): Cc1cc(-c2ccccc2N(C)S(C)(=O)=O)n2nc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)ncc12
InChIKey: IZXVMYGSHYBFKM-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 547.69, ALogP 3.51, HBA 8, HBD 2, PSA 125.93, QED 0.35
Compound (SMILES): CN(c1ccccc1-c1cc(Cl)c2cnc(Nc3ccc(C4CCN(CC(N)=O)CC4)cc3)nn12)S(C)(=O)=O
InChIKey: DUKPHDKHHJUGAK-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK expressed in baculovirus expression system after 30 mins by time resolved fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 568.1, ALogP 3.85, HBA 8, HBD 2, PSA 125.93, QED 0.33
Compound (SMILES): CO[C@H]1CC[C@@H](n2nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: NDFKHRWYNVKHBS-SLFFLAALSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.67, ALogP 4.6, HBA 6, HBD 2, PSA 102.32, QED 0.59
Compound (SMILES): Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)N[C@@H](C)C(C)(C)C
InChIKey: RFWSNJBXMGANOQ-KRWDZBQOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.65, ALogP 4.39, HBA 6, HBD 2, PSA 102.32, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1-c1ccc([N+](=O)[O-])cc1
InChIKey: FJLLCFOEVGFGGY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.3, ALogP 3.38, HBA 4, HBD 1, PSA 85.23, QED 0.53
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C)c1C
InChIKey: GWAMSPSBBZHZRN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 302.33, ALogP 3.39, HBA 5, HBD 0, PSA 74.37, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(-c2ccccc2)c1C
InChIKey: FSSQIHUVFUXSIC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 364.4, ALogP 4.85, HBA 5, HBD 0, PSA 74.37, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: CSRPJQSEAQGGNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 378.43, ALogP 4.91, HBA 5, HBD 0, PSA 74.37, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CC2CCCCC2)c1C
InChIKey: WVFUTQGXQMYXGX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.48, ALogP 5.44, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(CCc2ccccc2)c1C
InChIKey: YISCUJVWOCQXGL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.46, ALogP 5.1, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(C(=O)c2ccccc2)c1C
InChIKey: MVNIYTMIQYQCPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 392.41, ALogP 4.55, HBA 6, HBD 0, PSA 91.44, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(S(=O)(=O)c2ccccc2)c1C
InChIKey: HGLOBLYGOSCYIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 428.47, ALogP 4.09, HBA 7, HBD 0, PSA 108.51, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: LXWRILRNBOXLJS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 364.4, ALogP 4.52, HBA 5, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): Cc1c(C(=O)O)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: QCONXDTVGZBBCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 350.37, ALogP 4.43, HBA 4, HBD 1, PSA 85.37, QED 0.54
Compound (SMILES): Cc1c(CO)c(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: GGFDZIYIMIQGQP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 336.39, ALogP 4.22, HBA 4, HBD 1, PSA 68.3, QED 0.56
Compound (SMILES): CC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: PWYQJOKDOYINBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.4, ALogP 4.93, HBA 4, HBD 0, PSA 65.14, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)c(C)n1Cc1ccccc1
InChIKey: CVDJDRAWVYKTHO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 306.37, ALogP 4.73, HBA 3, HBD 0, PSA 48.07, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c(C)n(Cc2ccccc2)c1C
InChIKey: IMCAVVBMLNWDHV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 319.4, ALogP 4.61, HBA 3, HBD 0, PSA 31.23, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)cc2)c(C)n(Cc2ccccc2)c1C
InChIKey: JUXWNWZQJCZNMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 344.41, ALogP 4.48, HBA 4, HBD 0, PSA 55.02, QED 0.66
Compound (SMILES): COC(=O)c1c(-c2ccc(C#N)c(C(F)(F)F)c2)c(C)n(Cc2ccccc2)c1C
InChIKey: QHWMJSSCJIDRQU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 412.41, ALogP 5.5, HBA 4, HBD 0, PSA 55.02, QED 0.53
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccccc1
InChIKey: ADPDINVHVCYFSE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.39, ALogP 4.56, HBA 3, HBD 0, PSA 52.51, QED 0.71
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cccnc1
InChIKey: JPZKWDFVGUHCCG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 312.38, ALogP 3.96, HBA 4, HBD 0, PSA 65.4, QED 0.73
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(Cl)nc1
InChIKey: DPXPYXUNICXZGV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 346.82, ALogP 4.61, HBA 4, HBD 0, PSA 65.4, QED 0.65
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cncc(CO)c1
InChIKey: RIFOOQKXMRKWKZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.4, ALogP 3.45, HBA 5, HBD 1, PSA 85.63, QED 0.79
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1
InChIKey: IZCIDCXQRIZGGM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.85, ALogP 4.1, HBA 5, HBD 1, PSA 85.63, QED 0.69
Compound (SMILES): Cc1c(-c2ccc(C#N)cc2)c(C#N)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: HXNGLJMNMVEDSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1c(C#N)c(-c2ccc(C#N)cc2)cn1Cc1cnc(Cl)c(CO)c1
InChIKey: PGVYHCQLTIGGKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]-mibolerone from human androgen receptor T877A mutant expressed in HEK293 derived FreeStyle293F cells after 3 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 362.82, ALogP 3.8, HBA 5, HBD 1, PSA 85.63, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1NC(=O)C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: MOAVTGJGMQFEFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 455.97, ALogP 5.33, HBA 5, HBD 2, PSA 82.53, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CNC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OALFXKQGIJFXHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 441.98, ALogP 5.23, HBA 5, HBD 2, PSA 65.46, QED 0.55
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1COC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: POVWNJCKOJFNDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 9700 nM (pChEMBL 5.013000011444092)
Descriptors: MW 442.97, ALogP 5.66, HBA 5, HBD 1, PSA 62.66, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1/C=C/C1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: HMXSROGXEBOZQQ-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 438.98, ALogP 6.4, HBA 4, HBD 1, PSA 53.43, QED 0.5
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1CCC1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OFOQPLMAAIZWAR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 441, ALogP 6.32, HBA 4, HBD 1, PSA 53.43, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N[C@@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: UEIFAMIUBPSKHA-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(Cl)cc2)oc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: RKSVANZSSOLNAQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 439.9, ALogP 4.4, HBA 5, HBD 2, PSA 95.67, QED 0.61
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: XIPHUDHACZTKJC-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 421.52, ALogP 4.22, HBA 5, HBD 2, PSA 82.53, QED 0.64
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VFGXTLOCUDGTSB-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OXKKXYLAWRXVOF-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 455.97, ALogP 4.87, HBA 5, HBD 2, PSA 82.53, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: VRJLEUASZGZMMZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 439.51, ALogP 4.35, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: IJPAKYRAIQFUJK-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 435.55, ALogP 4.52, HBA 5, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)N[C@H]3CCCN(c4cccc(C(=O)O)c4)C3)s2)cc1
InChIKey: DQMRQCMKXUDKJF-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 451.55, ALogP 4.22, HBA 6, HBD 2, PSA 91.76, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc([N+](=O)[O-])cc2)sc1C(=O)N[C@H]1CCCN(c2cccc(C(=O)O)c2)C1
InChIKey: OMPGMGYGJYWYHN-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in CHO-K1 cells
Measurement: EC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 466.52, ALogP 4.12, HBA 7, HBD 2, PSA 125.67, QED 0.41
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1
InChIKey: HEFKAUYVLSGPGC-DHDCSXOGSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of 17beta-HSD3 in human testes homogenate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.33, ALogP 4.57, HBA 5, HBD 1, PSA 49.77, QED 0.58
Compound (SMILES): NC(=O)c1sc2nc(NC3CC3)nc(-c3ccc(Cl)c(Cl)c3)c2c1N
InChIKey: QDFKGLKTIPWNOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant preincubated for 15 mins before ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 394.29, ALogP 3.92, HBA 6, HBD 3, PSA 106.92, QED 0.62