lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2c(cnn2CC(=O)O)c2nc(-c3ccco3)nn12
InChIKey: BVDMQRVXRIYSSL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor by competition binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.25, ALogP 0.4, HBA 9, HBD 2, PSA 137.36, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: OFMGEALRYRSXSB-XUTJKUGGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 451.63, ALogP 4.78, HBA 5, HBD 0, PSA 72.91, QED 0.64
Compound (SMILES): CC(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIKey: LTXAXZOMILTXLZ-WGSAOQKQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 455.59, ALogP 4.53, HBA 5, HBD 0, PSA 72.91, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3cnc(S(C)(=O)=O)cn3)CC2)CC1
InChIKey: ZZFOWZKCDUCBIZ-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 453.61, ALogP 3.57, HBA 7, HBD 0, PSA 98.69, QED 0.67
Compound (SMILES): CC(C)c1noc(N2CCC(CO[C@H]3CC[C@H](c4ccc(S(C)(=O)=O)cc4F)CC3)CC2)n1
InChIKey: KUXQCQCWZBDCMF-WGSAOQKQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 479.62, ALogP 4.7, HBA 7, HBD 0, PSA 85.53, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2CC[C@H](OCC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)nc1
InChIKey: XPKMLDISXXGTNL-UAPYVXQJSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 498.57, ALogP 4.25, HBA 7, HBD 0, PSA 85.28, QED 0.59
Compound (SMILES): CC(C)(F)c1noc(N2CCC(COC3CC=C(c4ccc(S(C)(=O)=O)cc4)CC3)CC2)n1
InChIKey: HLPVLPUZXPYKCD-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 477.6, ALogP 4.55, HBA 7, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): Cc1nc(S(C)(=O)=O)ccc1[C@H]1CC[C@H](OCC2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIKey: VHSFWDHDNNLUNB-KESTWPANSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.6, ALogP 4.56, HBA 7, HBD 0, PSA 85.28, QED 0.56
Compound (SMILES): CC(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3)CC2)CC1
InChIKey: YMVATAVELVHCCW-XUTJKUGGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 437.6, ALogP 4.39, HBA 5, HBD 0, PSA 72.91, QED 0.66
Compound (SMILES): CSc1ccc([C@H]2CC[C@H](OCC3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIKey: BFMUOBGBJFNSJJ-XUTJKUGGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 419.63, ALogP 6.1, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccc(S(C)(=O)=O)cc3F)CC2)CC1
InChIKey: RPJXRIPHILGMTA-WGSAOQKQSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 469.62, ALogP 4.92, HBA 5, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccncc3C#N)CC2)CC1
InChIKey: JQXSDVMVQUPULI-KESTWPANSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.54, ALogP 4.64, HBA 5, HBD 0, PSA 75.45, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COC2CC=C(c3ccncc3C#N)CC2)CC1
InChIKey: NBXGJIPPGFVKFX-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 397.52, ALogP 4.55, HBA 5, HBD 0, PSA 75.45, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CO[C@H]2CC[C@H](c3ccncc3F)CC2)CC1
InChIKey: CQCCAPSYZQABGD-IYARVYRRSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.52, ALogP 4.91, HBA 4, HBD 0, PSA 51.66, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2CC[C@H](OCC3CCN(Cc4nc(C(F)(F)F)no4)CC3)CC2)c(F)c1
InChIKey: JSABQJZKCVNGSX-QAQDUYKDSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 by HTRF cAMP assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.56, ALogP 4.59, HBA 7, HBD 0, PSA 85.53, QED 0.5
Compound (SMILES): CNc1ccc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nn(C(C)(C)C)cc3C4)cc2n1
InChIKey: LOMMVSNHQQDMLI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 445.57, ALogP 4.28, HBA 6, HBD 1, PSA 80.12, QED 0.64
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4ccc(N)nc4c3)CC1)C2
InChIKey: KKVZVNLGEFFDIU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 417.51, ALogP 3.65, HBA 6, HBD 1, PSA 94.11, QED 0.69
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2c1
InChIKey: NEAXSGQKIMMBMG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 432.52, ALogP 4.07, HBA 6, HBD 0, PSA 77.32, QED 0.62
Compound (SMILES): CC(C)n1ncc2c1C(=O)CC1(CCN(C(=O)c3ccc4[nH]c(C(N)=O)cc4c3)CC1)C2
InChIKey: SZNSJIYQPCHDKK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 433.51, ALogP 3.1, HBA 5, HBD 2, PSA 114.08, QED 0.66
Compound (SMILES): COc1ccc(Nc2nc(N3CCC(C(=O)Nc4ccc(C(=O)O)cc4)C3)nc3scnc23)nc1OC
InChIKey: WSQVDEWDIGBTHW-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Gst-tagged Syk expressed in sf9 cells
Measurement: IC50 = 6152 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.56, ALogP 3.41, HBA 11, HBD 3, PSA 151.69, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(CO)c3)nc3scnc23)cc1OC
InChIKey: LCCJDQFHDRNMOQ-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Gst-tagged Syk expressed in sf9 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.46, ALogP 4.01, HBA 8, HBD 2, PSA 89.39, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)O)c(O)c4)C3)nc3scnc23)cc1OC
InChIKey: WGXGWBXIBDGTOB-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Gst-tagged Syk expressed in sf9 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 550.6, ALogP 4.11, HBA 11, HBD 4, PSA 159.03, QED 0.25
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4ccc(C(=O)O)nc4)C3)nc3scnc23)cc1OC
InChIKey: MDACUQSKLWHIGR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Gst-tagged Syk expressed in sf9 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 535.59, ALogP 3.8, HBA 11, HBD 3, PSA 151.69, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC(C(=O)NCCc4ccncc4)C3)nc3scnc23)cc1OC
InChIKey: RIOKDCGTLFOODO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Gst-tagged Syk expressed in sf9 cells
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 519.63, ALogP 3.82, HBA 10, HBD 2, PSA 114.39, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(NC(=O)c2cccc(-c3nc(Nc4ccc(OC)c(OC)c4)c4ncsc4n3)c2)cc1
InChIKey: CBZCDEREIGGAMR-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human Gst-tagged Syk expressed in sf9 cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 540.61, ALogP 5.13, HBA 9, HBD 3, PSA 127.36, QED 0.25
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1F
InChIKey: QTLFUHJDELMPQC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 541.48, ALogP 5.31, HBA 8, HBD 1, PSA 109.9, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(C#N)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: WMWAQBHSMDAJIN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.5, ALogP 4.15, HBA 8, HBD 1, PSA 109.9, QED 0.47
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccc(F)cc1
InChIKey: WWBWGBPKAIZJAN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 159.99 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.49, ALogP 4.81, HBA 7, HBD 1, PSA 104.97, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: FTCGEVSBEYDJAE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.89, ALogP 5.06, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: KROXVBWGZNSHHN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 430.49, ALogP 4.28, HBA 7, HBD 1, PSA 86.11, QED 0.49
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CCO
InChIKey: FOCAMJUMUILVSF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.97, ALogP 3.51, HBA 10, HBD 2, PSA 143.02, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccnn1CC(F)(F)F
InChIKey: DBOWZJFLOZODPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.95, ALogP 5.69, HBA 8, HBD 1, PSA 109.9, QED 0.32
Compound (SMILES): Cc1n[nH]cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: ZAMQTDZWYRODPR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.51, ALogP 4.31, HBA 7, HBD 2, PSA 120.76, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ncns1)c1ccc(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)c(F)c1
InChIKey: OAUZGYZHBGNCGR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.46, ALogP 4.75, HBA 8, HBD 1, PSA 106.96, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccc(C(F)(F)F)cc2-c2cnccn2)cc1F
InChIKey: SXKGSSTZDSIEFP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 515.45, ALogP 4.89, HBA 8, HBD 1, PSA 106.96, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(F)c(Oc2ccc(Cl)cc2-c2cn[nH]c2)cc1F
InChIKey: HHKXSTWZBNQFES-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.88, ALogP 4.45, HBA 7, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: PDXGKHBYWCATRG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.49, ALogP 5.08, HBA 8, HBD 1, PSA 117.86, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccccc1-c1ccccc1
InChIKey: GAQJVIHLUNHSPM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 434.5, ALogP 4.67, HBA 7, HBD 1, PSA 104.97, QED 0.47
Compound (SMILES): Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: LZVSVJPXWAPVST-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.49, ALogP 3.4, HBA 9, HBD 1, PSA 122.79, QED 0.49
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccon1
InChIKey: NKTROBZBBRXHFK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.9, ALogP 4.31, HBA 9, HBD 1, PSA 131, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1ccnn1-c1ccccc1
InChIKey: WXFJGJGXCAYJIQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 534.02, ALogP 6.11, HBA 8, HBD 1, PSA 109.9, QED 0.27
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(Cl)c1-c1ccn[nH]1
InChIKey: HAJAPZJUTAWFAS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(Cl)cc2-c2ccnn2-c2ccccc2)cc1F
InChIKey: YXTLLQCQMPEKHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527, ALogP 6.38, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1C1=CN(O)CC=C1
InChIKey: NYKJNFCSGBRYOL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 521.5, ALogP 4.62, HBA 9, HBD 2, PSA 128.44, QED 0.48
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncc(Cl)s2)cc1F
InChIKey: IYVMGWWXEPCKLB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 500.91, ALogP 5.21, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1C1CNC1
InChIKey: XIWMQTJHYADQEU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.94, ALogP 3.95, HBA 7, HBD 2, PSA 104.11, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: ALZCTVHTYCIOAX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.99, ALogP 6.24, HBA 6, HBD 1, PSA 92.08, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2C2CCNCC2)cc1F
InChIKey: RBVZKAXRZCNGAE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.41, ALogP 5.04, HBA 7, HBD 2, PSA 93.21, QED 0.49
Compound (SMILES): Nc1nccc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)n1
InChIKey: GWWYFZJLRFLFPL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.91, ALogP 4.1, HBA 9, HBD 2, PSA 132.98, QED 0.41
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccccc2-c2ccccc2)c(F)c1
InChIKey: CMAZVZXAPPJPPP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 426.49, ALogP 5.54, HBA 5, HBD 1, PSA 68.29, QED 0.44
Compound (SMILES): CC(C)(C)n1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncc(F)s3)cc2C#N)cc1
InChIKey: YGIJRJYXVJWSIW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 565.57, ALogP 6.38, HBA 8, HBD 1, PSA 109.9, QED 0.27
Compound (SMILES): Cc1cc(C(F)(F)F)nn1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(C(C)C)c1
InChIKey: OICHSSVFKOAHEK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 547.58, ALogP 6.24, HBA 8, HBD 1, PSA 109.9, QED 0.29
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1
InChIKey: VRXPTORFOBHUFN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 519.53, ALogP 5.51, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): Nc1ccnc(-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2Cl)c1
InChIKey: FVXZYFSAUPTDGT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 512.38, ALogP 5.22, HBA 8, HBD 2, PSA 120.09, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1C1COC1
InChIKey: QDVZHYQTVWGKTL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.37, ALogP 5.03, HBA 7, HBD 1, PSA 101.31, QED 0.53
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cscn2)c(F)cc1Oc1ccc(F)cc1-c1ccnn1C
InChIKey: QIWNKFLKLVDLCE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 462.5, ALogP 4.72, HBA 7, HBD 1, PSA 86.11, QED 0.45
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2cc(C(F)(F)F)nn2-c2ccccc2)c(F)c1
InChIKey: ZQDMRQUKXIENME-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 484.46, ALogP 5.08, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cn[nH]c1N
InChIKey: OGTUPXMVLAWQMU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 120.01 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.49, ALogP 3.58, HBA 8, HBD 3, PSA 146.78, QED 0.42
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1C#N
InChIKey: AKEZASUFGSUESJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.94, ALogP 4.8, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(F)cc1-c1ccc(F)cc1
InChIKey: JHVBKMRFIYNWSU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.49, ALogP 5.55, HBA 6, HBD 1, PSA 92.08, QED 0.4
Compound (SMILES): Cc1nccn1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: KLXKYLQLQXUWFC-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.95, ALogP 4.76, HBA 8, HBD 1, PSA 109.9, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C(F)F
InChIKey: LYMTWRYGVDNYCT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.38, ALogP 6.17, HBA 8, HBD 1, PSA 109.9, QED 0.3
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Oc2ccc(OC(F)(F)F)cc2-c2cn[nH]c2)c(F)c1
InChIKey: GDTJKAHFKGQHOB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.46, ALogP 5.16, HBA 7, HBD 2, PSA 106.2, QED 0.34
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c(F)c1
InChIKey: NSVSNSUUQSOAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 537.52, ALogP 5.65, HBA 8, HBD 1, PSA 109.9, QED 0.31
Compound (SMILES): Cn1cc(-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cn1
InChIKey: ZLQHJEFAAWXPDX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: QAJDKYCWEXMBRO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 482.92, ALogP 5.07, HBA 7, HBD 1, PSA 86.11, QED 0.41
Compound (SMILES): Nc1cc(-c2cc(F)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncccn3)cc2Cl)ccn1
InChIKey: AMTMCSDXDHKKST-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 489.89, ALogP 4.65, HBA 7, HBD 2, PSA 120.09, QED 0.4
Compound (SMILES): CC(C)(C)n1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: APGPAMOSZZMWDQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 515.02, ALogP 5.27, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1
InChIKey: XAJYJNIIFVOIGN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 520.52, ALogP 4.91, HBA 9, HBD 1, PSA 122.79, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncc(F)s1)c1ccc(Oc2ccc(Cl)cc2-c2cn[nH]c2)c(F)c1
InChIKey: PMNADRJVYKPMKS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 468.89, ALogP 5.06, HBA 6, HBD 2, PSA 96.97, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1[nH]ncc1F
InChIKey: SFEMDKJWKCOJBV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 475.91, ALogP 4.79, HBA 7, HBD 2, PSA 120.76, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2cscn2)ccc1Oc1ccc(Cl)cc1-c1ccnn1C1CCNCC1
InChIKey: BZJHTNQYWFLQBO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 541.06, ALogP 5.05, HBA 9, HBD 2, PSA 121.93, QED 0.34
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
InChIKey: XLGGPHXVLBTVEQ-GPXXLQEOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.74, ALogP -0.05, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCN(C)CC2)cc1
InChIKey: ZTHUHHPGJARBOR-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 631.77, ALogP 0.29, HBA 10, HBD 6, PSA 180.71, QED 0.19
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(N)cc1
InChIKey: AEMRFZNVDRRUMY-YRHQEJDOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.44, ALogP -0.12, HBA 8, HBD 6, PSA 154.08, QED 0.37
Compound (SMILES): CC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: JHPKNOZPWYBORM-UVPIGPOJSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 435.48, ALogP 0.26, HBA 8, HBD 6, PSA 157.16, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: OGVDLBKTAMQLJP-PGPONNFDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.5, ALogP 0.65, HBA 8, HBD 6, PSA 157.16, QED 0.34
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: SPPFBAUUWJLUQH-CKSGFJDPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.53, ALogP 1.04, HBA 8, HBD 6, PSA 157.16, QED 0.32
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NS(C)(=O)=O)cc1
InChIKey: RAHGTIARTPWCBX-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 936 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.53, ALogP -0.33, HBA 9, HBD 6, PSA 174.23, QED 0.3
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)CN)cc1
InChIKey: OMKXQVWQTURLRB-VPRICQMDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 450.49, ALogP -0.8, HBA 9, HBD 7, PSA 183.18, QED 0.27
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(NC(=O)CCN)cc1
InChIKey: JLBLCJHPXPKDFS-PGPONNFDSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 464.52, ALogP -0.41, HBA 9, HBD 7, PSA 183.18, QED 0.26
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)CO)cc1
InChIKey: YSOZIZDELIWLRQ-MNDUUMEHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.64, ALogP 0.51, HBA 9, HBD 7, PSA 177.39, QED 0.2
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(N)=O)cc1
InChIKey: PNOKUSLJTWEVSJ-FLYQRFDZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as inhibition [14C]-AMG cellular uptake
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 548.64, ALogP 0.01, HBA 9, HBD 7, PSA 200.25, QED 0.19
Compound (SMILES): CC(C)c1[nH]nc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c1Cc1ccc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)cc1
InChIKey: XLGGPHXVLBTVEQ-HUSNPGIHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 617.74, ALogP -0.05, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): Cc1cc(CCCC(=O)NC(C)(C)C(=O)N2CCNCC2)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C
InChIKey: HZIRWWOSGYBPSU-RHBSMATHSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53792
Assay: Inhibition of rat SGLT2
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 631.77, ALogP 0.26, HBA 10, HBD 7, PSA 189.5, QED 0.17
Compound (SMILES): COc1ccc(C(=O)OCCCCCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: VIMKYUHRNZZDNW-FTBISJDPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 470.61, ALogP 4.95, HBA 6, HBD 2, PSA 89.65, QED 0.3
Compound (SMILES): COc1ccc(OCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: XZKFYOCSVNGIPN-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.49, ALogP 3.61, HBA 5, HBD 2, PSA 72.58, QED 0.61
Compound (SMILES): COc1ccc(OCCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: SQISHSALZQAXMX-FYZYNONXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.52, ALogP 4, HBA 5, HBD 2, PSA 72.58, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: DKMKQAMKSUEDER-XYGCWZSBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.49, ALogP 3.19, HBA 5, HBD 2, PSA 80.42, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: QNWOVGBYYNAHAO-VYBJUCHJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.51, ALogP 3.58, HBA 5, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: IELBTFNTRVSQHW-NEXUVNJBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 424.54, ALogP 3.97, HBA 5, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: UJIYKYOJVJZGLO-LNWQMJQJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.57, ALogP 4.36, HBA 5, HBD 2, PSA 80.42, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: GZXWKWCEVCKVSP-KJIPLLCSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 452.6, ALogP 4.75, HBA 5, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: BIYMSSSOIDZZFF-ZAXUKBGBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 480.65, ALogP 5.54, HBA 5, HBD 2, PSA 80.42, QED 0.37
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CCCCN[C@@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIKey: QNWOVGBYYNAHAO-SAQPSMIMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.51, ALogP 3.58, HBA 5, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: HMEHOJCJZSDAFM-NTISSMGPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 385.46, ALogP 2.18, HBA 5, HBD 3, PSA 92.45, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: YETDIXHCCSFRCF-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 413.52, ALogP 2.96, HBA 5, HBD 3, PSA 92.45, QED 0.52
Compound (SMILES): COc1ccc(C(=O)OCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: SYAPRVNZAPBCBM-LMOVPXPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 400.48, ALogP 3, HBA 6, HBD 2, PSA 89.65, QED 0.5
Compound (SMILES): COc1ccc(C(=O)OCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: PIBUZIFLPGHBKL-FERBBOLQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 414.5, ALogP 3.39, HBA 6, HBD 2, PSA 89.65, QED 0.46
Compound (SMILES): COc1ccc(C(=O)OCCCCCCCN[C@H]2CCCc3[nH]c(=O)ccc32)cc1OC.Cl
InChIKey: IYLORGIURUMQCR-BDQAORGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Sprague-Dawley rat cortices using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.56, ALogP 4.17, HBA 6, HBD 2, PSA 89.65, QED 0.38
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O
InChIKey: IYLBMSHZRRWSRM-FALOATQWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 polo-box domain in human HeLa cells/biotin-GGGGG-PLHSpT interaction incubated for 30 mins measured after 60 mins by ELISA
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 675.63, ALogP -2.48, HBA 10, HBD 9, PSA 289.68, QED 0.08
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccc5Cl)cc4c(=O)c3c2)cn1
InChIKey: AGJFTBWWWCKLQH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505, ALogP 4.42, HBA 6, HBD 1, PSA 93.95, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccnn5)cc4c(=O)c3c2)cn1
InChIKey: BTFPRWCRPNKPFB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.53, ALogP 2.56, HBA 8, HBD 1, PSA 119.73, QED 0.4
Compound (SMILES): Cc1nccc(CNS(=O)(=O)Cc2ccc3ccc4ncc(-c5cnn(C)c5)cc4c(=O)c3c2)n1
InChIKey: WNLBPIPPGQLBMU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.56, ALogP 2.87, HBA 8, HBD 1, PSA 119.73, QED 0.39
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cnsc5)cc4c(=O)c3c2)cn1
InChIKey: DFAYATIFDXCKAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 477.57, ALogP 3.22, HBA 8, HBD 1, PSA 106.84, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccnc5)cc4c(=O)c3c2)cn1
InChIKey: HTDAHSVHHZQYQR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccncc5)cc4c(=O)c3c2)cn1
InChIKey: CSBCZBPDYMZICS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey: VMJFTOSOFDEKTM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) in presence of 10 % FBS
Measurement: IC50 < 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 471.54, ALogP 3.16, HBA 7, HBD 1, PSA 106.84, QED 0.41
Compound (SMILES): CCN(Cc1ccccn1)S(=O)(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: OHFIVSOJZVAGQN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.6, ALogP 3.9, HBA 7, HBD 0, PSA 98.05, QED 0.34
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5cccc[n+]5[O-])cc4c(=O)c3c2)cn1
InChIKey: BXLKOHFLYXBQHE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.54, ALogP 2.4, HBA 7, HBD 1, PSA 120.89, QED 0.29
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCC5CCCCN5)cc4c(=O)c3c2)cn1
InChIKey: FFOGUZFFTCKORB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.59, ALogP 2.71, HBA 7, HBD 2, PSA 105.98, QED 0.44
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey: RQXMBHDGMZSFOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 485.57, ALogP 3.21, HBA 7, HBD 1, PSA 106.84, QED 0.38
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)CCc5ccccn5)cc4c(=O)c3c2)cn1
InChIKey: CZRKJUBTVQQGIL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.55, ALogP 3.7, HBA 7, HBD 0, PSA 94.81, QED 0.38
Compound (SMILES): CN(c1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1)S(=O)(=O)NCc1ccccn1
InChIKey: HWJUUPKQGPIRMF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 486.56, ALogP 3.01, HBA 7, HBD 1, PSA 110.08, QED 0.4
Compound (SMILES): Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NC5CCCCC5)cc4c(=O)c3c2)cn1
InChIKey: XKCITIRFGUVKQC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.58, ALogP 3.9, HBA 6, HBD 1, PSA 93.95, QED 0.49
Compound (SMILES): O=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: GVFOWLBJJRVCFI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 540.65, ALogP 3.55, HBA 8, HBD 2, PSA 118.87, QED 0.32
Compound (SMILES): CN(C)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: PAJURVZXMOOURE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.43, ALogP 2.78, HBA 5, HBD 0, PSA 68.09, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-QLFNPVIXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1646.95