lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(N3CCOCC3)cc2)CC1
InChIKey: ZAEDOYHNFHFZDK-PMERELPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 336.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 502.7, ALogP 5.3, HBA 4, HBD 0, PSA 39.26, QED 0.54
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc3nc[nH]c3c2)CC1
InChIKey: UAPJTSHNILVGQX-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 199.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.62, ALogP 5.34, HBA 3, HBD 1, PSA 55.47, QED 0.56
Compound (SMILES): Cc1ccccc1N1CCC(CN2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)CC1
InChIKey: LNIHUJWMYNLPMN-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 514.76, ALogP 6.49, HBA 3, HBD 0, PSA 30.03, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(N3C(=O)N(C4CCCCC4)C[C@H]3c3ccccc3)CC2)cc1
InChIKey: RZSIDAVYRACEDW-MHZLTWQESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 474.65, ALogP 4.82, HBA 3, HBD 1, PSA 55.89, QED 0.65
Compound (SMILES): O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: HHCBWVIBTCVDEC-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 135.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 509.69, ALogP 7.25, HBA 3, HBD 0, PSA 36.02, QED 0.34
Compound (SMILES): CNC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: UYTYPQVLRVEZRK-XIFFEERXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 566.75, ALogP 6.61, HBA 4, HBD 1, PSA 65.12, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: FYFQDKSOZLVEKB-UMSFTDKQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 580.77, ALogP 6.96, HBA 4, HBD 0, PSA 56.33, QED 0.29
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: YMWWVNRTXMJCON-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 552.72, ALogP 6.35, HBA 4, HBD 1, PSA 79.11, QED 0.35
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCCCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1
InChIKey: QKHYIMUJIVRLOX-YTTGMZPUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 553.7, ALogP 6.95, HBA 4, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-SKCUWOTOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 9039 nM (pChEMBL 5.039999961853027)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-DWACAAAGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-RBISFHTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1839 nM (pChEMBL 5.739999771118164)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FPBBMOPREIDYGA-LXFBAYGMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 566.19, ALogP 6.14, HBA 4, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCC[C@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: FPBBMOPREIDYGA-FIPFOOKPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 566.19, ALogP 6.14, HBA 4, HBD 1, PSA 68.78, QED 0.39
Compound (SMILES): Cc1ccccc1C1CN(C2CCCCC2)C(=O)N1C1CCN(C(C)CCNC(=O)c2c(C)ncnc2C)CC1
InChIKey: MZSUZRLLPGOZDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1702 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.76, ALogP 5.19, HBA 5, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2F)CC1
InChIKey: KJRYGRVOCLJMQX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.72, ALogP 5.02, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2Cl)CC1
InChIKey: KOCOTUUHHFPNEF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3148 nM (pChEMBL 5.5)
Descriptors: MW 567.18, ALogP 5.53, HBA 5, HBD 1, PSA 81.67, QED 0.45
Compound (SMILES): Cc1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: WZRAMHXCXACTHM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 546.76, ALogP 5.19, HBA 5, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Br)c2)CC1
InChIKey: ZRBNRFQNYULVHS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 611.63, ALogP 5.64, HBA 5, HBD 1, PSA 81.67, QED 0.42
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(Cl)c2)CC1
InChIKey: VXUHJSADHJEBBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 567.18, ALogP 5.53, HBA 5, HBD 1, PSA 81.67, QED 0.45
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(F)c2)CC1
InChIKey: WFKZOGGTBBNGQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 550.72, ALogP 5.02, HBA 5, HBD 1, PSA 81.67, QED 0.5
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccc(C#N)c2)CC1
InChIKey: MBWNJJUXRXDXKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 557.74, ALogP 4.75, HBA 6, HBD 1, PSA 105.46, QED 0.5
Compound (SMILES): COC(=O)c1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: SLEWUPBUEBQZJK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 346.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 590.77, ALogP 4.66, HBA 7, HBD 1, PSA 107.97, QED 0.42
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccc(Br)cc2)CC1
InChIKey: OBLSTCGAGZPSCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.63, ALogP 5.64, HBA 5, HBD 1, PSA 81.67, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: FRBJEUDAEXXYFS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 560.79, ALogP 5.49, HBA 5, HBD 1, PSA 81.67, QED 0.46
Compound (SMILES): Cc1cc(F)cc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)c1
InChIKey: RABMHVAUKSATIA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 564.75, ALogP 5.33, HBA 5, HBD 1, PSA 81.67, QED 0.47
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2cccnc2)CC1
InChIKey: NAECBSHMFGJZKH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 2938 nM (pChEMBL 5.53000020980835)
Descriptors: MW 533.72, ALogP 4.27, HBA 6, HBD 1, PSA 94.56, QED 0.54
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccn2)CC1
InChIKey: OROUXHYXSXXTGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 908.8 nM (pChEMBL 6.039999961853027)
Descriptors: MW 533.72, ALogP 4.27, HBA 6, HBD 1, PSA 94.56, QED 0.54
Compound (SMILES): Cc1cccc(C2CN(C3CCCCC3)C(=O)N2C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)n1
InChIKey: RTYGTGBSHLMYRK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 149.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.75, ALogP 4.58, HBA 6, HBD 1, PSA 94.56, QED 0.52
Compound (SMILES): CCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: KADVKYIYVIUTGN-JWIMYKKASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 512.1, ALogP 4.82, HBA 4, HBD 1, PSA 68.78, QED 0.52
Compound (SMILES): CCCN1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O
InChIKey: DAQIALJXQJYJBM-QBGQUKIHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 526.13, ALogP 5.21, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C(C)C)C[C@H]2c2ccccc2)CC1
InChIKey: LTECMHSUEOHWDT-QBGQUKIHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 526.13, ALogP 5.21, HBA 4, HBD 1, PSA 68.78, QED 0.48
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C(C)(C)C)C[C@H]2c2ccccc2)CC1
InChIKey: COOGUPBOWLTOIX-QBGQUKIHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 540.15, ALogP 5.6, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCC3)C[C@H]2c2ccccc2)CC1
InChIKey: BUQGFMHFSZHCHF-UQTORGHUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 538.14, ALogP 5.36, HBA 4, HBD 1, PSA 68.78, QED 0.46
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: DGHNQLRVFQCZFN-ZUILJJEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 552.16, ALogP 5.75, HBA 4, HBD 1, PSA 68.78, QED 0.42
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: PXIOXDVBYCVQHK-ZUILJJEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 568.16, ALogP 4.98, HBA 5, HBD 1, PSA 78.01, QED 0.46
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(CC3CCOCC3)C[C@H]2c2ccccc2)CC1
InChIKey: UPDSQDKCTCPMPO-WOKNPCPGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 582.19, ALogP 5.23, HBA 5, HBD 1, PSA 78.01, QED 0.41
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1
InChIKey: MSLNBTSKWRGVMU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 538.76, ALogP 4.94, HBA 6, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]-RANTES from CCR5 (unknown origin) expressed in HEK293F cell membranes after 45 mins by microbeta jet liquid scintillation counting analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C3CCCCC3)CC2c2ccsc2)CC1
InChIKey: RQYNLNIHIFFLTK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293F cell membranes assessed as inhibition of RANTES-induced calcium flux preincubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 572.22, ALogP 6.2, HBA 5, HBD 1, PSA 68.78, QED 0.38
Compound (SMILES): Cc1ncnc(C)c1C(=O)NCC[C@@H](C)N1CCC(N2C(=O)N(C3CCCCC3)C[C@H]2c2ccccc2)CC1
InChIKey: BJXRNPXUTJVEQG-DFHRPNOPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 (unknown origin) expressed in human HeLa cells assessed as inhibition of interaction of CHO cells expressing HIV-1 JRFLenv and HIV-1 Tat and human HeLa cells expressing CD4 after 20 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 532.73, ALogP 4.88, HBA 5, HBD 1, PSA 81.67, QED 0.52
Compound (SMILES): O=C(c1ccsc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KYEYYPTUJSBZIP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.53, ALogP 7.02, HBA 5, HBD 0, PSA 67.34, QED 0.23
Compound (SMILES): O=S(=O)(NCc1c(-c2ccccc2F)ccnc1Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: FEUNVYLEQIVEAF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 512.83, ALogP 6.06, HBA 3, HBD 1, PSA 59.06, QED 0.33
Compound (SMILES): FC(F)(F)c1cc(CNCc2cnccc2-c2ccccc2)cc(C(F)(F)F)c1
InChIKey: RDZWUOGMLNAQDK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 410.36, ALogP 6.08, HBA 2, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): Fc1ccccc1-c1ccncc1CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UQRIVISJYLRMDU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 428.35, ALogP 6.22, HBA 2, HBD 1, PSA 24.92, QED 0.49
Compound (SMILES): CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DUHJCDZMEGDEOZ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 442.38, ALogP 6.78, HBA 2, HBD 1, PSA 24.92, QED 0.44
Compound (SMILES): CCC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AOOGKLLTJDFQKG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.4, ALogP 7.17, HBA 2, HBD 1, PSA 24.92, QED 0.4
Compound (SMILES): N#CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: JHROTYQIVZBEAV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 453.36, ALogP 6.28, HBA 3, HBD 1, PSA 48.71, QED 0.46
Compound (SMILES): N#CC(NCc1cnccc1-c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PCZOLOPHILEIBL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.37, ALogP 6.14, HBA 3, HBD 1, PSA 48.71, QED 0.49
Compound (SMILES): N#CC(NCc1cnccc1-c1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ULMLHZBEGFAWRK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.35, ALogP 6.42, HBA 3, HBD 1, PSA 48.71, QED 0.44
Compound (SMILES): O=S(=O)(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CARUKZURMQHHGW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 478.39, ALogP 5.4, HBA 3, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): O=S(=O)(NCc1cnccc1-c1c(F)cccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UYJJWXCUZLXLBC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 496.38, ALogP 5.54, HBA 3, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): CCCN(Cc1cnccc1-c1ccccc1F)C(C#N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CFFCQINDFYKHJG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 495.44, ALogP 7.4, HBA 3, HBD 0, PSA 39.92, QED 0.32
Compound (SMILES): N#CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccco1)Cc1cnccc1-c1ccccc1F
InChIKey: QZQXNVZHZCZSCS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.45, ALogP 7.79, HBA 4, HBD 0, PSA 53.06, QED 0.23
Compound (SMILES): O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1cnccc1-c1ccccc1F
InChIKey: HDSZCGKGQKWNHY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 568.51, ALogP 7.32, HBA 3, HBD 0, PSA 50.27, QED 0.22
Compound (SMILES): O=C(c1ccccc1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZQMSLMXMLJVCIM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 582.5, ALogP 6.96, HBA 4, HBD 0, PSA 67.34, QED 0.23
Compound (SMILES): O=C(c1ccco1)N(Cc1cnccc1-c1ccccc1F)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VLUOMZIZEPXQGU-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 572.46, ALogP 6.55, HBA 5, HBD 0, PSA 80.48, QED 0.25
Compound (SMILES): CC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: SPYCIEBBCKHHIR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.4, ALogP 6.33, HBA 2, HBD 0, PSA 33.2, QED 0.42
Compound (SMILES): CCC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: FYSGPFWNLRRMDV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 466.43, ALogP 6.73, HBA 2, HBD 0, PSA 33.2, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: AMZNUIXYHDGXLN-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 514.47, ALogP 7.63, HBA 2, HBD 0, PSA 33.2, QED 0.25
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: DFSMRUIVPXSXDX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 548.91, ALogP 8.28, HBA 2, HBD 0, PSA 33.2, QED 0.23
Compound (SMILES): O=C(c1ccncc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: VOIREOMQJWKSPI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 515.46, ALogP 7.02, HBA 3, HBD 0, PSA 46.09, QED 0.26
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: JLSPDYLMMRISMO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 504.43, ALogP 7.22, HBA 3, HBD 0, PSA 46.34, QED 0.26
Compound (SMILES): O=C(c1ccoc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: SLOSVKRTXJAAJS-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 504.43, ALogP 7.22, HBA 3, HBD 0, PSA 46.34, QED 0.26
Compound (SMILES): O=C(c1cccs1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: WHSKAJATDJULDA-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.5, ALogP 7.69, HBA 3, HBD 0, PSA 33.2, QED 0.24
Compound (SMILES): O=C(c1ccsc1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1
InChIKey: NSBYWYWYJGEAKO-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 520.5, ALogP 7.69, HBA 3, HBD 0, PSA 33.2, QED 0.24
Compound (SMILES): O=C(c1ccco1)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cnccc1-c1ccccc1F
InChIKey: SKZJGONPEGGTLT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 522.42, ALogP 7.36, HBA 3, HBD 0, PSA 46.34, QED 0.25
Compound (SMILES): CC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cnccc1-c1ccccc1)C(=O)c1ccco1
InChIKey: DFLNKQIQSDHWAQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 518.46, ALogP 7.78, HBA 3, HBD 0, PSA 46.34, QED 0.24
Compound (SMILES): CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cnccc1-c1ccccc1)C(=O)c1ccco1
InChIKey: GGGHBMIJVVADHK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced luciferase activity after 5.5 hrs by reporter gene assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 532.48, ALogP 8.17, HBA 3, HBD 0, PSA 46.34, QED 0.23
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YXNVRITWXLFAIM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 7.96 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.69, ALogP 6.04, HBA 9, HBD 1, PSA 101.94, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccc(F)cc5)n4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: OKJTTYWLYKAMBD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 16.36 nM (pChEMBL 7.789999961853027)
Descriptors: MW 611.65, ALogP 6.89, HBA 8, HBD 1, PSA 98.7, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIKey: VGMYZLMRKMRCLC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 606.7, ALogP 7.74, HBA 7, HBD 1, PSA 85.81, QED 0.15
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4nccc(-c5ccccc5)n4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: RBUJKCIMCCHILL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 609.66, ALogP 5.99, HBA 9, HBD 1, PSA 107.93, QED 0.18
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)ccn4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: SNYFYZCQCLHZGW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 12.64 nM (pChEMBL 7.900000095367432)
Descriptors: MW 592.67, ALogP 7.35, HBA 7, HBD 1, PSA 85.81, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccccc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: NGTAHWHMGVUEDB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 621.71, ALogP 6.51, HBA 8, HBD 1, PSA 89.05, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(C)cc5)ccn4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: YEGSATWQBXVWBX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using poly (Glu, Tyr) (4:1) as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 531.9 nM (pChEMBL 6.269999980926514)
Descriptors: MW 635.74, ALogP 6.81, HBA 8, HBD 1, PSA 89.05, QED 0.16
Compound (SMILES): CC(C)Cc1nc(-c2c[nH]c(=O)c(Cl)c2)n(-c2cccc3c2OCCO3)n1
InChIKey: ADJRVHQGKHBURM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 386.84, ALogP 3.25, HBA 6, HBD 1, PSA 82.03, QED 0.74
Compound (SMILES): Cc1cc(N(C)Cc2ccc(Cl)s2)n2ncnc2n1
InChIKey: XPXXKLPLYCUUND-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 293.78, ALogP 2.78, HBA 6, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): Cc1ccc(CN(C)c2cc(C)nc3nc(N)nn23)cc1
InChIKey: UFBCIQRXVIIFKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 282.35, ALogP 1.96, HBA 6, HBD 1, PSA 72.34, QED 0.79
Compound (SMILES): Cc1ccc(CNc2cc(C)nc3nc(N)nn23)cc1
InChIKey: RHQVLDPPUVPKNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 268.32, ALogP 1.94, HBA 6, HBD 2, PSA 81.13, QED 0.76
Compound (SMILES): Cc1cc(N(C)Cc2ccc(Cl)s2)n2nc(N)nc2n1
InChIKey: BWYATFCHPWUVFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.8, ALogP 2.37, HBA 7, HBD 1, PSA 72.34, QED 0.8
Compound (SMILES): CC(=O)Nc1cccc(-c2cc(C)[n+]([O-])c3ccccc23)c1
InChIKey: YSGOTUAMXVUKOD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 292.34, ALogP 3.41, HBA 2, HBD 1, PSA 56.04, QED 0.58
Compound (SMILES): Cc1ccc(-c2cn(C)c3c(=O)[nH]cnc23)cc1
InChIKey: LEKQTUGFPHVMTN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 239.28, ALogP 2.24, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)c2nc[nH]c(=O)c21
InChIKey: PZQHTGGMJXMIDR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.24, ALogP 2.07, HBA 3, HBD 1, PSA 50.68, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1c2[nH]c(=O)n1[C@H](C)c1ccccn1
InChIKey: SSBDOESBSRLQQI-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to first bromodomain of BRD4 (unknown origin)
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 415.45, ALogP 4.16, HBA 7, HBD 1, PSA 98.83, QED 0.47
Compound (SMILES): Cc1noc(N)c1-c1cccc(C(F)(F)F)c1
InChIKey: RCAOVLVIOVBPIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged first bromodomain of BRD4 (unknown origin) using H-SGRGK(Ac)GGK(Ac)GLGK-(Ac)GGAK(Ac)RHRK(Biotin)-OH as substrate preincubated for 30 mins prior to substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 80900 nM (pChEMBL 4.090000152587891)
Descriptors: MW 242.2, ALogP 3.25, HBA 3, HBD 1, PSA 52.05, QED 0.83
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: VQFDMIMZQWVEGS-DTALUSPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by spectrophotometry
Measurement: IC50 = 9320 nM (pChEMBL 5.03000020980835)
Descriptors: MW 572.77, ALogP 7.62, HBA 6, HBD 1, PSA 77.52, QED 0.14
Compound (SMILES): C/C(=C/C(C)=C/c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1)C(=O)O
InChIKey: VSQJXCVSJFGYOG-KKIMGCJWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
Descriptors: MW 544.72, ALogP 7.14, HBA 5, HBD 2, PSA 88.52, QED 0.2
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1nc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)sc1C
InChIKey: BLVJIXGWEDBSMD-OKGIIAHHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 586.8, ALogP 7.92, HBA 6, HBD 1, PSA 77.52, QED 0.13
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1nc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)sc1CC(C)C
InChIKey: PEXHQFGXYXGNSP-UGXKOBTMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 628.88, ALogP 8.81, HBA 6, HBD 1, PSA 77.52, QED 0.11
Compound (SMILES): CCOC(=O)/C(C)=C\C(C)=C\c1nc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)sc1-c1ccccc1
InChIKey: HQYUVCZUOFIWQS-VINDIVFBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 648.87, ALogP 9.28, HBA 6, HBD 1, PSA 77.52, QED 0.09
Compound (SMILES): C/C(=C/C(C)=C/c1nc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)sc1-c1ccccc1)C(=O)O
InChIKey: YHJDEPYAHBAHLB-NQJOXQDMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 10890 nM (pChEMBL 4.960000038146973)
Descriptors: MW 620.82, ALogP 8.8, HBA 5, HBD 2, PSA 88.52, QED 0.12
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)n1
InChIKey: ZXPJAWXURZAEDH-LJAQVGFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 8790 nM (pChEMBL 5.059999942779541)
Descriptors: MW 597.74, ALogP 6.74, HBA 7, HBD 2, PSA 106.62, QED 0.19
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2csc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)n2)c1
InChIKey: AKGRGNKFSCAMFC-LJAQVGFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (unknown origin) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 10550 nM (pChEMBL 4.980000019073486)
Descriptors: MW 597.74, ALogP 6.74, HBA 7, HBD 2, PSA 106.62, QED 0.19