lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: CEZQZTCBEIVYHG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 335.45, ALogP 3.18, HBA 3, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: FBOHFXXSWQUWPF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.48, ALogP 3.57, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: HQFIBOUMMLVIND-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 363.51, ALogP 3.96, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: UVIQXTHQSWQJHO-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 2, PSA 108.53, QED 0.46
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@@H](C(N)=O)CC1
InChIKey: UVIQXTHQSWQJHO-KDURUIRLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 441.54, ALogP 4.32, HBA 6, HBD 2, PSA 108.53, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: RZDLGDRVOVNNQW-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 455.56, ALogP 4.58, HBA 6, HBD 2, PSA 94.54, QED 0.44
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(=O)N2CCCC2)CC1
InChIKey: ADJZVALIXLSXCU-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 495.63, ALogP 5.45, HBA 6, HBD 1, PSA 85.75, QED 0.38
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(=O)N2CCCCC2)CC1
InChIKey: TZDLCCINNUNLRZ-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 509.65, ALogP 5.84, HBA 6, HBD 1, PSA 85.75, QED 0.35
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(=O)Nc2ccccc2)CC1
InChIKey: OKOPBALJALRMKU-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.63, ALogP 6.47, HBA 6, HBD 2, PSA 94.54, QED 0.26
Compound (SMILES): FC(F)(F)c1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: VKNVUSIACZZCCO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 458.57, ALogP 6.24, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): FC(F)(F)Oc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SMMVELORIHFJCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 474.57, ALogP 6.12, HBA 4, HBD 0, PSA 24.94, QED 0.45
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](C(=O)NCc2ccccc2)CC1
InChIKey: MSAZAGFLYALUTD-DIVCQZSQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 531.66, ALogP 6.15, HBA 6, HBD 2, PSA 94.54, QED 0.25
Compound (SMILES): NC[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: RIVRPRJLXIRWBM-KESTWPANSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.55, ALogP 4.79, HBA 6, HBD 2, PSA 91.46, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: RIVRPRJLXIRWBM-PUZFROQSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.55, ALogP 4.79, HBA 6, HBD 2, PSA 91.46, QED 0.46
Compound (SMILES): CCN(CC)C[C@H]1CC[C@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)CC1
InChIKey: VUQXILKHMSMTDX-HCGLCNNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 483.66, ALogP 6.17, HBA 6, HBD 1, PSA 68.68, QED 0.31
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](CN2CCC2)CC1
InChIKey: RLESQNUKOGTRMF-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.62, ALogP 5.54, HBA 6, HBD 1, PSA 68.68, QED 0.39
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](CN2CCCC2)CC1
InChIKey: KMUZIEQFSDWDIO-HCGLCNNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 481.64, ALogP 5.93, HBA 6, HBD 1, PSA 68.68, QED 0.35
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1CC[C@H](CN2CCOCC2)CC1
InChIKey: IEZNLWGERBHQJK-HCGLCNNCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 497.64, ALogP 5.16, HBA 7, HBD 1, PSA 77.91, QED 0.38
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](CN2CCCC2)C1
InChIKey: CQFVDHNTTRWVQD-AFARHQOCSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.59, ALogP 5.15, HBA 6, HBD 1, PSA 68.68, QED 0.42
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCCC2)C1
InChIKey: CQFVDHNTTRWVQD-DKXQDJALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.59, ALogP 5.15, HBA 6, HBD 1, PSA 68.68, QED 0.42
Compound (SMILES): NC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: ZKDZHSAMEVMGFN-IZAXUBKRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.5, ALogP 4.01, HBA 6, HBD 2, PSA 91.46, QED 0.51
Compound (SMILES): CN(C)C[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: VGKYCQHCDYKNJN-TYKWCNGQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 427.55, ALogP 4.61, HBA 6, HBD 1, PSA 68.68, QED 0.47
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCCCC2)C1
InChIKey: OSBWXOULBLHPJA-QUPDYRNUSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.62, ALogP 5.54, HBA 6, HBD 1, PSA 68.68, QED 0.39
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJAKASJNDYDJES-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 436.67, ALogP 5.95, HBA 4, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](CN2CCOCC2)C1
InChIKey: WQHCMGAEWPSKCB-DKXQDJALSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.59, ALogP 4.38, HBA 7, HBD 1, PSA 77.91, QED 0.43
Compound (SMILES): CC(C)NC[C@H]1C[C@@H](c2nc(-c3cccc(OCc4ccccc4)c3)c3c(N)nccn32)C1
InChIKey: QPQJHDHBPSJWJG-GRGXKFILSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.58, ALogP 5.05, HBA 6, HBD 2, PSA 77.47, QED 0.4
Compound (SMILES): COc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CN(C[C@H]1C[C@@H](C2=NC(c3cccc(OCc4ccccc4)c3)C3C(N)=NC=CN23)C1)N1CCNCC1
InChIKey: GUDFNEWEEHZYCE-WJZCXNSHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 499.66, ALogP 3.01, HBA 8, HBD 2, PSA 81.72, QED 0.58
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@H](C(N)=O)C1
InChIKey: RRIWPQTVSGGHDS-IYARVYRRSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 413.48, ALogP 3.54, HBA 6, HBD 2, PSA 108.53, QED 0.5
Compound (SMILES): Nc1nccn2c1c(-c1cccc(OCc3ccccc3)c1)nc2[C@H]1C[C@@H](C(N)=O)C1
InChIKey: RRIWPQTVSGGHDS-HDICACEKSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant GST-IGF1R activity
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.48, ALogP 3.54, HBA 6, HBD 2, PSA 108.53, QED 0.5
Compound (SMILES): COc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: PJOPOUWRRPPODZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: KGXVLSBKFYJYCG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): Oc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: SVIAKBGHBKXSEH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Oc1cccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)c1
InChIKey: RAEUXCRVYZPPCZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): Oc1ccccc1C1CN2CCCC2c2cc(OCCCN3CCCCC3)ccc21
InChIKey: MWVCQJIYVWMESH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.57, ALogP 4.93, HBA 4, HBD 1, PSA 35.94, QED 0.69
Compound (SMILES): CN(C)c1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: XHVBANRDQDBXCL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-[3H]-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 433.64, ALogP 5.29, HBA 4, HBD 0, PSA 18.95, QED 0.55
Compound (SMILES): CCCCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: IEYSZWAZVZLXMA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 377.53, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC(C)CCC(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: QDBGJDVAAFHJJT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.56, ALogP 4.59, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)C1CCCC1)CC2
InChIKey: KBBASJSNJUAETB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 389.54, ALogP 4.35, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1)CC2
InChIKey: MLVHNSLPGKIYBU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 397.52, ALogP 4.2, HBA 3, HBD 1, PSA 35.58, QED 0.72
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3CCc3ccccc31)CC2
InChIKey: CYUOYAHXHKYGLA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 423.56, ALogP 4.3, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1c3ccccc3C=Cc3ccccc31)CC2
InChIKey: OPXFEIJQXDAPEU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.54, ALogP 4.69, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1F)CC2
InChIKey: GOCDZUODHAZKGO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 415.51, ALogP 4.34, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccccc1Cl)CC2
InChIKey: WQORCLHRRWRFRW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZSYIYUSNUHKATO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 411.55, ALogP 4.51, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1)c1ccc(Cl)cc1)CC2
InChIKey: JOQDUMOMWHMJQQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 431.97, ALogP 4.86, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: KSPKRQXUKZRGJM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.58, ALogP 4.82, HBA 3, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: VZIPEFHBXCQMEJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(Cl)c1)c1cccc(Cl)c1)CC2
InChIKey: ZSGHKNFFVYSPKO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.41, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccccc1F)c1ccccc1F)CC2
InChIKey: GPNRKVNAMNPYNQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1cccc(F)c1)c1cccc(F)c1)CC2
InChIKey: YZNPTLIZBFIOBW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIKey: YROLXDODAUVJLI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 433.5, ALogP 4.48, HBA 3, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCc3ccccc31)CC2
InChIKey: FSQXIBWOJFQYMW-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 375.52, ALogP 3.88, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccccc21
InChIKey: ZIXQUQCWRLXDRC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 389.54, ALogP 4.23, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(F)c31)CC2
InChIKey: BMBYGEWAZCUDPS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(F)cc31)CC2
InChIKey: QALXNWGBEHNMHP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(F)cccc31)CC2
InChIKey: YTTZUCWHSUQLJS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.48, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3cccc(Cl)c31)CC2
InChIKey: LUTRYIHVLIPQAF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3ccc(Cl)cc31)CC2
InChIKey: NPIDMNLGLLNKTA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCc3c(Cl)cccc31)CC2
InChIKey: PHIUGKIKOMWSRX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.93, ALogP 4.15, HBA 3, HBD 1, PSA 35.58, QED 0.83
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(Cl)cc21
InChIKey: FIWWFDLSIXYQPE-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.99, ALogP 4.88, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(F)cc21
InChIKey: CSIRVBQGCZSQNO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.53, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC1(C)CCC(N2CCC3(CC2)C(=O)NCN3c2ccccc2)c2cc(Cl)c(Cl)cc21
InChIKey: GAXICRLQZFWIKP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human nociceptin receptor expressed in CHO cell membrane
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 458.43, ALogP 5.53, HBA 3, HBD 1, PSA 35.58, QED 0.64
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin by fluorogenic assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.98, ALogP 0.71, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1
InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a by fluorogenic assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 461.99, ALogP 1.53, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc([N+](=O)[O-])cc1.[Cl-]
InChIKey: IYLVLMKAELTYME-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 455, ALogP 6.52, HBA 4, HBD 0, PSA 46.38, QED 0.23
Compound (SMILES): CCOC(=O)N1c2ccccc2N(C(Cc2ccccc2)C(=O)OC)CC1CC
InChIKey: FLCQLSGXRGOKDJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.49, ALogP 4.03, HBA 5, HBD 0, PSA 59.08, QED 0.69
Compound (SMILES): CCOC(=O)N1c2ccccc2N(C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC
InChIKey: IRLBNAZZTQCUPE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.48, ALogP 6.07, HBA 5, HBD 0, PSA 59.08, QED 0.33
Compound (SMILES): CCOC(=O)N1c2ccccc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: LBLXMCZZPBESGZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.45, ALogP 6.2, HBA 5, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): CCOC(=O)N1c2ccc(Br)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: GWIGEWVZNSUCFC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 597.35, ALogP 6.96, HBA 5, HBD 0, PSA 59.08, QED 0.28
Compound (SMILES): CCOC(=O)N1c2cc(Cl)c(Cl)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: CHJRHBLGPIMIAJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 587.34, ALogP 7.51, HBA 5, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(C(=O)OC)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1CC
InChIKey: GACGKCUQFPNKIC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 586.45, ALogP 7.22, HBA 5, HBD 0, PSA 59.08, QED 0.27
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
InChIKey: LCHQXHIDQDEBPD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 610.48, ALogP 6.62, HBA 7, HBD 0, PSA 76.38, QED 0.3
Compound (SMILES): CCCCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
InChIKey: JQDJSPNLOAYMNA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 638.53, ALogP 7.4, HBA 7, HBD 0, PSA 76.38, QED 0.2
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCc1ccccc1
InChIKey: DTBBOUHVBBVAGF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 672.55, ALogP 7.8, HBA 7, HBD 0, PSA 76.38, QED 0.19
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)OCC(C)C
InChIKey: WQCBLXKFVZCHJJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 638.53, ALogP 7.25, HBA 7, HBD 0, PSA 76.38, QED 0.26
Compound (SMILES): CCCCC(CC)COC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
InChIKey: CRNVZYOYJVNJSA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 62590 nM (pChEMBL 4.199999809265137)
Descriptors: MW 694.64, ALogP 8.81, HBA 7, HBD 0, PSA 76.38, QED 0.2
Compound (SMILES): O=C1CN(c2csc(-c3ccccc3)c2Br)S(=O)(=O)N1
InChIKey: UBVOPYWVCKFHOC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 373.25, ALogP 2.36, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1c(N2CC(=O)NS2(=O)=O)csc1-c1ccccc1
InChIKey: WUMJUGAVGMXMSS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 308.38, ALogP 1.9, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)NCCO
InChIKey: ZXEZXAYDERSYSQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 625.5, ALogP 5.16, HBA 7, HBD 2, PSA 99.41, QED 0.37
Compound (SMILES): O=C1CN(c2csc(-c3ccccc3)c2Cl)S(=O)(=O)N1
InChIKey: LCPRWBWCEGWNKF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.8, ALogP 2.25, HBA 4, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1c(N2CC(=O)NS2(=O)=O)csc1-c1cccc(NC2CCCCC2)c1
InChIKey: CONWYTIROGILMP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.55, ALogP 3.65, HBA 5, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C1CN(c2csc(-c3cccc(NC4CCCCC4)c3)c2Cl)S(=O)(=O)N1
InChIKey: LEQAMYZMFUAZJQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.96, ALogP 3.99, HBA 5, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): NS(=O)(=O)N(c1cccc(-c2scc(N3CC(=O)NS3(=O)=O)c2Cl)c1)C1CCCCC1
InChIKey: NUNDUSGYTPGMAN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 505.04, ALogP 2.59, HBA 6, HBD 2, PSA 129.88, QED 0.65
Compound (SMILES): Cc1c(N2CC(=O)NS2(=O)=O)csc1-c1cccc(NC2CC(C)(C)CC(C)(C)C2)c1
InChIKey: SYVYLKVGWYHKKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 461.65, ALogP 4.92, HBA 5, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CCNC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1CC
InChIKey: SCAHBNPRCMQNNB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 46380 nM (pChEMBL 4.329999923706055)
Descriptors: MW 609.5, ALogP 6.19, HBA 6, HBD 1, PSA 79.18, QED 0.35
Compound (SMILES): Cc1c(N2CC(=O)NS2(=O)=O)csc1-c1cccc(NC2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1
InChIKey: MRPOOXOVLHKTGX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 560.72, ALogP 3.31, HBA 7, HBD 2, PSA 115.89, QED 0.46
Compound (SMILES): CN(Cc1cc(-c2ncco2)ccc1-c1ccccc1S(=O)(=O)Nc1ccno1)C(=O)CC(C)(C)C
InChIKey: IDLNVQZPQPDNDW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of [125I]ET1 from human ETB receptor expressed in CHO cells
Measurement: IC50 = 6003 nM (pChEMBL 5.21999979019165)
Descriptors: MW 508.6, ALogP 5.19, HBA 7, HBD 1, PSA 118.54, QED 0.35
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCC(=O)N(C)Cc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2ccno2)cc1
InChIKey: VWSKYKKEFJUDNW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 859.95, ALogP 5.33, HBA 14, HBD 2, PSA 218.7, QED 0.05
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)N(C)C
InChIKey: CFUMCIDSCGOOLR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 609.5, ALogP 6.14, HBA 6, HBD 0, PSA 70.39, QED 0.33
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOc2ccc(-c3ccccc3S(=O)(=O)Nc3ccno3)c(CN(C)C(=O)CC(C)(C)C)c2)cc1
InChIKey: MGOQYQRCURWWNQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 44.9 nM (pChEMBL 7.349999904632568)
Descriptors: MW 849.02, ALogP 6.48, HBA 12, HBD 2, PSA 192.67, QED 0.05
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)N(C)Cc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2ccno2)cc1
InChIKey: UBBBOFHNARFNBK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1006.14
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)N1CCCC1
InChIKey: DYEPEFJUKDOZFQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 635.53, ALogP 6.68, HBA 6, HBD 0, PSA 70.39, QED 0.3
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC(=O)N(C)Cc2cc(-c3ncco3)ccc2-c2ccccc2S(=O)(=O)Nc2ccno2)cc1
InChIKey: SVDLMZYXLYEZOL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 1267.46
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C(=O)N1CCOCC1
InChIKey: WRDVSZUAKIKUPE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 651.53, ALogP 5.91, HBA 7, HBD 0, PSA 79.62, QED 0.33
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOc2ccc(CC(=O)N(C)Cc3cc(-c4ncco4)ccc3-c3ccccc3S(=O)(=O)Nc3ccno3)cc2)cc1
InChIKey: OEJAHNMAKBDSJW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 980.11, ALogP 6.95, HBA 15, HBD 2, PSA 227.93, QED 0.03
Compound (SMILES): CC(=O)Nc1ccc(SCCCN2CCN(c3cccc(C)c3)CC2)cc1
InChIKey: ZYBJGAPXRADJEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor expressed in NIH-3T3-GF6 cells
Measurement: Ki = 6.09 nM (pChEMBL 8.210000038146973)
Descriptors: MW 383.56, ALogP 4.26, HBA 4, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCC1
InChIKey: CKHXPDSXBYUAIQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 620.56, ALogP 7.65, HBA 6, HBD 0, PSA 50.08, QED 0.27
Compound (SMILES): CC(=O)CC(=O)CCc1ccc(NC(=O)CCOCCOCCOCCOCCOc2ccc(CCC(=O)N(C)Cc3cc(-c4ncco4)ccc3-c3ccccc3S(=O)(=O)Nc3ccno3)cc2)cc1
InChIKey: YGFGPUBPCDIYGI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]ET1 from human ETA receptor expressed in CHO cells
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 994.13, ALogP 7.34, HBA 15, HBD 2, PSA 227.93, QED 0.03
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1CC1CCCCC1
InChIKey: MMYOJHXNQRERLH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 634.59, ALogP 8.04, HBA 6, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): CCC1CN(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c2cc(C(F)(F)F)ccc2N1C[C@H]1CC[C@H](CC(=O)O)CC1
InChIKey: OWCUFLRGUYIKGP-XBGMTFGSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 2915 nM (pChEMBL 5.539999961853027)
Descriptors: MW 692.63, ALogP 7.74, HBA 7, HBD 1, PSA 87.38, QED 0.24
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)OC)n2)CC1CC
InChIKey: CBQZOESWWHQNTJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 668.52, ALogP 6.25, HBA 9, HBD 0, PSA 102.68, QED 0.22
Compound (SMILES): Cc1cccc(N2CCN(CCCSc3ccccc3)CC2)c1
InChIKey: ZHUHEUSMACZXIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor expressed in NIH-3T3-GF6 cells
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 326.51, ALogP 4.3, HBA 3, HBD 0, PSA 6.48, QED 0.58
Compound (SMILES): O=C1CN(c2c(Cl)sc(-c3ccccc3)c2Cl)S(=O)(=O)N1
InChIKey: WAMDTAMGZONJDY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.25, ALogP 2.9, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(SCCCN2CCN(c3ccccc3C)CC2)cc1
InChIKey: TVBFWBJCJFKKPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor expressed in NIH-3T3-GF6 cells
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.56, ALogP 4.26, HBA 4, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): Cc1cccc(N2CCN(CCCSc3ccc([N+](=O)[O-])cc3)CC2)c1
InChIKey: PYSGOXHCCMBOHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cloned 5HT2A receptor expressed in NIH-3T3-GF6 cells
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.51, ALogP 4.21, HBA 5, HBD 0, PSA 49.62, QED 0.32
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCC(=O)OC)n2)CC1CC
InChIKey: JOYAUBZDITVLEK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 682.54, ALogP 6.64, HBA 9, HBD 0, PSA 102.68, QED 0.19
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): O=C(O)COc1c(-c2nn[nH]n2)sc(-c2ccccc2)c1Br
InChIKey: AMEXJQUHIDOGOM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.21, ALogP 2.82, HBA 6, HBD 2, PSA 100.99, QED 0.7
Compound (SMILES): O=C(O)COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCCCC3)c2)c1Br
InChIKey: GGWJSVUFTBIKOO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 478.37, ALogP 4.57, HBA 7, HBD 3, PSA 113.02, QED 0.46
Compound (SMILES): CC1(C)CC(Nc2cccc(-c3sc(-c4nn[nH]n4)c(OCC(=O)O)c3Br)c2)CC(C)(C)C1
InChIKey: BYSLIJQSCANRQW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 534.48, ALogP 5.84, HBA 7, HBD 3, PSA 113.02, QED 0.35
Compound (SMILES): CC(=O)N(c1cccc(-c2sc(-c3nn[nH]n3)c(OCC(=O)O)c2Br)c1)C1CC(C)(C)CC(C)(C)C1
InChIKey: VMDCVFLPHACLLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 576.52, ALogP 5.78, HBA 7, HBD 2, PSA 121.3, QED 0.37
Compound (SMILES): O=C(O)COc1c(-c2nn[nH]n2)sc(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)c1Br
InChIKey: XUNHAAXAXQCMHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 633.55, ALogP 4.23, HBA 9, HBD 3, PSA 150.4, QED 0.23
Compound (SMILES): Cc1c(-c2cccc(OC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc(-c2nn[nH]n2)c1OCC(=O)O
InChIKey: NWDNWXYXMBQAPB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as pNPP hydrolysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 569.67, ALogP 3.74, HBA 9, HBD 2, PSA 147.6, QED 0.29
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CC(=O)OC(C)(C)C)n2)CC1CC
InChIKey: ACTQTDIAWFICDI-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 14580 nM (pChEMBL 4.840000152587891)
Descriptors: MW 710.6, ALogP 7.42, HBA 9, HBD 0, PSA 102.68, QED 0.18
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2N(C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(CCO)n2)CC1CC
InChIKey: INPCWJVUNLFIIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma
Measurement: IC50 = 2225 nM (pChEMBL 5.650000095367432)
Descriptors: MW 640.51, ALogP 6.07, HBA 8, HBD 1, PSA 96.61, QED 0.31
Compound (SMILES): COC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: YLNOGPJREAMGJN-SANMLTNESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 595.53, ALogP 5.24, HBA 6, HBD 4, PSA 135.12, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1
InChIKey: WNSCAPMZDVVSEC-NDEPHWFRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 576.48, ALogP 5.95, HBA 6, HBD 2, PSA 101.9, QED 0.2
Compound (SMILES): O=C(CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)NCCCc1ccc2c(n1)NCCC2
InChIKey: MXIMMNXBBQDKPX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 9332 nM (pChEMBL 5.03000020980835)
Descriptors: MW 598.58, ALogP 7.82, HBA 5, HBD 2, PSA 71.84, QED 0.16
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)ccc(F)c2n1
InChIKey: GTOCVTGKLQYQMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]WAY-100635 from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 449.53, ALogP 4.35, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): O=C(CCCc1cc(-c2cc(Cl)cc(Cl)c2)nn1-c1ccc2ccccc2c1)NCCCc1ccncc1
InChIKey: NDZSILKFSNYFNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of 125I-hMCP1 from CCR2 expressed in human peripheral blood monocytes after 60 mins
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 543.5, ALogP 7.47, HBA 4, HBD 1, PSA 59.81, QED 0.19