lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIKey: TTWGIIOGRZTJNJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 481, ALogP 3.64, HBA 7, HBD 2, PSA 108.47, QED 0.53
Compound (SMILES): CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIKey: MVOLTRFCSBQACZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 509.05, ALogP 4.42, HBA 7, HBD 2, PSA 108.47, QED 0.44
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIKey: DCIXBYVDLILGGW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.01, ALogP 3.78, HBA 7, HBD 2, PSA 108.47, QED 0.57
Compound (SMILES): COCCNCCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIKey: JVGTZRLSBMROMC-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 511.03, ALogP 3.31, HBA 8, HBD 3, PSA 126.49, QED 0.36
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIKey: BGMODZIUQQKLRO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 536.08, ALogP 3.32, HBA 8, HBD 2, PSA 111.71, QED 0.48
Compound (SMILES): CN1CCCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIKey: DFGBHCFPHAYFCW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 550.11, ALogP 3.71, HBA 8, HBD 2, PSA 111.71, QED 0.46
Compound (SMILES): CCc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)c1
InChIKey: KNSKFNDLQOIHRP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 564.13, ALogP 3.89, HBA 8, HBD 2, PSA 111.71, QED 0.43
Compound (SMILES): C#Cc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)c1
InChIKey: QCFAWFYQFCIJJS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 560.1, ALogP 3.3, HBA 8, HBD 2, PSA 111.71, QED 0.43
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(C5CC5)ccc4Cl)sc3c2)CC1
InChIKey: PUILZEPLTAGZCO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 576.14, ALogP 4.2, HBA 8, HBD 2, PSA 111.71, QED 0.41
Compound (SMILES): CCOc1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)c1
InChIKey: CTAXWQOXPFSRHY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 580.13, ALogP 3.72, HBA 9, HBD 2, PSA 120.94, QED 0.39
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccc5)ccc4Cl)sc3c2)CC1
InChIKey: XTUADULESCXQDS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 601.15, ALogP 4.11, HBA 9, HBD 2, PSA 116.64, QED 0.31
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)ccc4Cl)sc3c2)CC1
InChIKey: SMSFBMPGJBKNCF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 605.19, ALogP 3.92, HBA 9, HBD 2, PSA 114.95, QED 0.4
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIKey: XWFQFKFKWKWIEW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 621.19, ALogP 3.16, HBA 10, HBD 2, PSA 124.18, QED 0.39
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-c5ccccn5)ccc4Cl)sc3c2)CC1
InChIKey: SDXTUSYALBKCJZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 613.17, ALogP 4.38, HBA 9, HBD 2, PSA 124.6, QED 0.3
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)ccc4Cl)sc3c2)CC1
InChIKey: NPGLKIRLOYBSPD-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 602.14, ALogP 3.51, HBA 10, HBD 2, PSA 129.53, QED 0.31
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cccc(-n5cccn5)c4Cl)sc3c2)CC1
InChIKey: UFRCVDBDVLJZBI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 602.14, ALogP 3.51, HBA 10, HBD 2, PSA 129.53, QED 0.31
Compound (SMILES): Cc1ccn(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1
InChIKey: TUWISNXKXZRRGA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 616.17, ALogP 3.82, HBA 10, HBD 2, PSA 129.53, QED 0.31
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c(Cl)c2)n1
InChIKey: TVEDJVZMZSLJMJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 616.17, ALogP 3.82, HBA 10, HBD 2, PSA 129.53, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC(=O)Nc3nc4ccc(S(=O)(=O)CCCN5CCN(C)CC5)cc4s3)c2)n1
InChIKey: LRKSKXQFMMRSRU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 630.2, ALogP 4.13, HBA 10, HBD 2, PSA 129.53, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)N[C@H](C(=O)O)C[S+]([O-])CC(=O)N[C@H](Cc2ccc(O)cc2)C1=O
InChIKey: FLHQMWMGVZBTDD-MDIBYZQYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 625.66, ALogP -3.5, HBA 10, HBD 10, PSA 296.19, QED 0.06
Compound (SMILES): N=C(N)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1cccnc1
InChIKey: CQDWPOURVPAZAM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.41, ALogP -0.52, HBA 5, HBD 6, PSA 170.29, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)OCc1ccccc1)[C@H]1CC[C@H](C(=O)NC[C@H](NC(=O)OCc2ccccc2)C(=O)O)O1
InChIKey: PHEVJJQFTPBWBA-CJRSTVEYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 598.66, ALogP 1.59, HBA 8, HBD 7, PSA 214.19, QED 0.09
Compound (SMILES): N=C(N)NCCCc1cn(CC(=O)N[C@@H](CC(=O)O)c2ccccc2)nn1
InChIKey: YVGFDNFQFUSINK-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 373.42, ALogP 0.03, HBA 6, HBD 5, PSA 159.01, QED 0.22
Compound (SMILES): O=C(N[C@@H](CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC2CCCCC2)cc1)C(=O)O)OCc1ccccc1
InChIKey: HIKCELHIZSKMGI-LJAQVGFWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 626.71, ALogP 4.72, HBA 6, HBD 5, PSA 165.75, QED 0.15
Compound (SMILES): C=Cc1cnc(NC[C@@H]2C[C@]3(CC(C(=O)NC[C@H](NS(=O)(=O)c4c(C)cc(C)cc4C)C(=O)O)=NO3)CN2C(=O)OCCCC)[nH]1
InChIKey: YQOFOSAJQMWIAT-RSDZZNSJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at alphavbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 659.77, ALogP 2.46, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1
InChIKey: CXHCNOMGODVIKB-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 595.73, ALogP 3.08, HBA 10, HBD 4, PSA 158.67, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1
InChIKey: YDHAGPCZRFQPOI-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Antagonist activity at alpha2bbeta3 integrin receptor (unknown origin) by cell-free ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 590.48, ALogP 2.25, HBA 8, HBD 7, PSA 172.38, QED 0.25
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1cnc(N2CCOCC2)c(Cl)c1
InChIKey: IIGYXXRHHHAJHJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.8, ALogP 2.7, HBA 5, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3[nH]ncc3c2)ccc1=O
InChIKey: GMHJBZASTRHBNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.28, ALogP 1.51, HBA 4, HBD 2, PSA 79.78, QED 0.74
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1c(F)cccc1Cl
InChIKey: MNTDTISHGOCURB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(Cl)c1Cl
InChIKey: SQQKRJSVRXBKQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BJQHXAMROLGKSV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc2[nH]ncc2c1
InChIKey: XULJEZJHASYQSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IQCPUPDYBUPHRL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2[nH]ncc2c1
InChIKey: PAIBVFBAWSNBDY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: XXLZLPDHTLLSMN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: IMFUMEKCOMLOPY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: CLGYEVZIDPLGSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2[nH]ncc2c1
InChIKey: SFDOMGAQGMFHNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]ncc3c2)cc1OC
InChIKey: VKFHYWJSMXLPSP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: CLFVNPBLZVZJOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: VNFLUMWXDOMPIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc3[nH]ncc3c2)ccc1Cl
InChIKey: JQIIVMNCVQAULT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2[nH]ncc2c1
InChIKey: HSMCXXGJZHHZDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1cnc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: JLABGNSHSHVIHC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 3.52, HBA 3, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ncc2c1
InChIKey: XABWTUMBQBAZFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.18, ALogP 3.8, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): Cn1ncc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: OIDIFCINLNNUKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus-infected BTI insect cells using p-tyramine as substrate measured for 45 mins in presence of MAOA inhibitor clorgyline by continuous fluorescence-based method
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: IJGQJSMRACUEMU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 320.18, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: JBGWXRJIMNUVEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: VRMHCKXXAOEGBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.15, ALogP 4.12, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: OYHKLSRMABLLID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)c(F)c1)c1ccc2cn[nH]c2c1
InChIKey: XAELMJIUBWECCB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.7, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc2cn[nH]c2c1
InChIKey: AGQYCSRVBMYUHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.24, ALogP 3.09, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cn[nH]c3c2)cc1OC
InChIKey: VUENXSBJZQUDSD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccc3cn[nH]c3c2)cc1Cl
InChIKey: UCJPCQKVAITNAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)c1ccc2cn[nH]c2c1
InChIKey: HGFLNBXSJGKOTN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc3cn[nH]c3c2)ccc1Cl
InChIKey: CNKIZPGDYZQJMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 3.48, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(O)c1)c1ccc2cn[nH]c2c1
InChIKey: BVYDNVRIUDIYAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.71, ALogP 3.17, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2[nH]ccc2c1
InChIKey: JKYNYBKCPRHQEA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 305.16, ALogP 4.73, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): Cn1ccc2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21
InChIKey: XHTKCMHMWMUSIE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.19, ALogP 4.74, HBA 2, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nccn2c1
InChIKey: UBAFMEWTIFTGLD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 306.15, ALogP 3.89, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2c1
InChIKey: VAENCRBATANKOE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.14, ALogP 3.29, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Clc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl
InChIKey: ODHPFVFFVLSYBF-REZTVBANSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 290.15, ALogP 4.62, HBA 2, HBD 1, PSA 41.04, QED 0.69
Compound (SMILES): Cn1ncc2cc(/C=N/c3ccc(Cl)c(Cl)c3)ccc21
InChIKey: DHVDQXWHRNTAOC-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of rat recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 304.18, ALogP 4.63, HBA 3, HBD 0, PSA 30.18, QED 0.63
Compound (SMILES): COc1ccc2nc(NC(=O)NC(=O)c3c(Cl)cccc3Cl)sc2c1
InChIKey: WLRKTRCNYFLXJK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.26, ALogP 4.57, HBA 5, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): COc1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIKey: RRLCGJPBPYFRNJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.81, ALogP 3.92, HBA 5, HBD 2, PSA 80.32, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIKey: MRYDMDVORUZWDJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 409.88, ALogP 3.32, HBA 6, HBD 2, PSA 105.23, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2sc(NC(=O)NC(=O)c3ccccc3Cl)nc2c1
InChIKey: OSFNGKIKONTFOH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.88, ALogP 3.32, HBA 6, HBD 2, PSA 105.23, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)oc2c1
InChIKey: CCTJFNZNMLIZBA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.81, ALogP 2.85, HBA 6, HBD 2, PSA 118.37, QED 0.71
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)Nc1nc2ccc(S(=O)(=O)CCN3CCCC3)cc2s1
InChIKey: PFSHLJFZCGSPSM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 493.01, ALogP 3.78, HBA 7, HBD 2, PSA 108.47, QED 0.54
Compound (SMILES): CC(C)NCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1
InChIKey: YJTVILWLIFNCIZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 481, ALogP 3.68, HBA 7, HBD 3, PSA 117.26, QED 0.47
Compound (SMILES): CN1CCN(CCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccccc4Cl)sc3c2)CC1
InChIKey: LCQUSJOCGWZBHQ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 522.05, ALogP 2.93, HBA 8, HBD 2, PSA 111.71, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1
InChIKey: JZNJIBSGZUYYIU-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 474.95, ALogP 4.11, HBA 7, HBD 2, PSA 110.16, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)C(CNS(C)(=O)=O)(c2ccccc2)S1
InChIKey: GUQHKLBVXRKUJR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 454.62, ALogP 2.44, HBA 6, HBD 2, PSA 107.94, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)C(CCNS(C)(=O)=O)(c2ccccc2)S1
InChIKey: DANDPDZPOQTPCP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.65, ALogP 2.83, HBA 6, HBD 2, PSA 107.94, QED 0.69
Compound (SMILES): CCC(=O)N1N=C(NC(=O)C(C)(C)C)SC1(CCNS(C)(=O)=O)c1ccccc1
InChIKey: UWGJGMJVRLOOKQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.59, ALogP 2.2, HBA 6, HBD 2, PSA 107.94, QED 0.71
Compound (SMILES): CC(C)C(=O)N1N=C(NC(=O)C(C)(C)C)SC1(CCNS(C)(=O)=O)c1ccccc1
InChIKey: JWZIYEIYAGYNBS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.62, ALogP 2.44, HBA 6, HBD 2, PSA 107.94, QED 0.69
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)O)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: AHZQNTCBCYZWRT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 480.21, ALogP 2.88, HBA 5, HBD 4, PSA 128.86, QED 0.34
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: WILZWITYAQZYKV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: FHXHSGHVLJCOPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 631.43, ALogP 6.1, HBA 5, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(OCc4ccccc4)c(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: UTBADYWVJGFMEB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 695.9, ALogP 6.66, HBA 6, HBD 4, PSA 129.89, QED 0.11
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccc(Br)cc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: HKNBZZHPBSDXCE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 691.3, ALogP 5.8, HBA 7, HBD 4, PSA 133.55, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: BKPNRKXXSDKCRM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 631.43, ALogP 6.1, HBA 5, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OCc4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: CPGHULPHYSDBNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 661.45, ALogP 6.01, HBA 6, HBD 4, PSA 129.89, QED 0.12
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)N3CCc4cc(Br)ccc43)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: LCDSSDGXFYFROH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 660.26, ALogP 5.14, HBA 5, HBD 3, PSA 111.87, QED 0.21
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(I)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: JFCZHRWWBDFGIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 681.22, ALogP 5.04, HBA 5, HBD 4, PSA 120.66, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccccc3-c3nc4ccccc4[nH]3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: VYOMVKWURSJYMJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 671.45, ALogP 5.97, HBA 6, HBD 5, PSA 149.34, QED 0.11
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3nc4ccccc4s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: OBGUXVKYYWZLHB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 612.41, ALogP 5.04, HBA 7, HBD 4, PSA 133.55, QED 0.17
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: USDADYMNAUNSCL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 589.77, ALogP 5.08, HBA 5, HBD 4, PSA 120.66, QED 0.2
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-n4ccnc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: RKIMISXMQOTENZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 621.39, ALogP 4.62, HBA 7, HBD 4, PSA 138.48, QED 0.17
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: RDDCQDAYLBIWEF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 657.77, ALogP 6.1, HBA 5, HBD 4, PSA 120.66, QED 0.16
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: PMFSLJDCJWEKFR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 639.43, ALogP 4.95, HBA 8, HBD 4, PSA 146.44, QED 0.16
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(F)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: NWEIJOGCUWCHAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 573.32, ALogP 4.57, HBA 5, HBD 4, PSA 120.66, QED 0.21
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: ISCNFGPBYOIIPC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 562.35, ALogP 3.89, HBA 7, HBD 4, PSA 133.55, QED 0.22
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(OC(F)(F)F)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: FMHDFTTWGHYCSC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 639.32, ALogP 5.33, HBA 6, HBD 4, PSA 129.89, QED 0.17
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(Br)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: MFDRKHHFPFMGQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 634.22, ALogP 5.19, HBA 5, HBD 4, PSA 120.66, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(F)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: PATVYWOMEVHGMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 573.32, ALogP 4.57, HBA 5, HBD 4, PSA 120.66, QED 0.21
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(I)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: DILTUNPCLHJXTO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 681.22, ALogP 5.04, HBA 5, HBD 4, PSA 120.66, QED 0.18
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccc(C#N)cc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: MFKUFVTVUGLDLG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 656.44, ALogP 5.97, HBA 6, HBD 4, PSA 144.45, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4cccc(C#N)c4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: XDVMDMDHVZOAMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 656.44, ALogP 5.97, HBA 6, HBD 4, PSA 144.45, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccccc3-c3ccc(CO)o3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: ZIIMUYFKCXJFPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 651.41, ALogP 5.18, HBA 7, HBD 5, PSA 154.03, QED 0.13
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccco4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: INLVNBHMUINFBA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 621.39, ALogP 5.69, HBA 6, HBD 4, PSA 133.8, QED 0.15
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccc(C#N)cc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: KRYBHQBUWQPDQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 656.44, ALogP 5.97, HBA 6, HBD 4, PSA 144.45, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccsc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: GNFIPHCOJWSBRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 637.46, ALogP 6.16, HBA 6, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)O)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: HMRPCSKZRUUGOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 508.27, ALogP 3.66, HBA 5, HBD 4, PSA 128.86, QED 0.38
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(-c4ccsc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: IWFOBSFBSHXUEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 665.51, ALogP 6.94, HBA 6, HBD 4, PSA 120.66, QED 0.13
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(Oc4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: AGSICTIJMBRYGB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 675.48, ALogP 7, HBA 6, HBD 4, PSA 129.89, QED 0.12
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(OCc4ccccc4)c(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: ZNDZBTZKCRWRAY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 723.95, ALogP 7.44, HBA 6, HBD 4, PSA 129.89, QED 0.11
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3cccc(OCc4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: QJQUTRUFDWVSGC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 689.51, ALogP 6.79, HBA 6, HBD 4, PSA 129.89, QED 0.12