lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YVXDOSIKSIZMGR-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-JKSUJKDBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HYVLLMHHSJIFSU-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 3.91, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: VXFHKYALKRURJZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 4.29, HBA 5, HBD 0, PSA 39.52, QED 0.77
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC(C)C)CC2)O1
InChIKey: UZYLFJRNQUYFQY-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.48, ALogP 3.36, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCC(C)C)CC2)O1
InChIKey: XHRYSFFNMRUMRJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 3.75, HBA 5, HBD 0, PSA 39.52, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: QTNRUICBYFHOBZ-NBEIKUQISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 503.52, ALogP 3.69, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccccc3)CC2)C1
InChIKey: NMRHWRNUJPVSFE-LBZQVFOQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 459.51, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: GJYACPVUIOTYOV-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.54, ALogP 3.97, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cc3)CC2)C1
InChIKey: VJYPOQFOBLLZGR-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 475.51, ALogP 3.67, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(C(=O)O)cc3)CC2)C1
InChIKey: GSASYNLMWPJCFM-VVOJOOEHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.52, ALogP 3.66, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(N4CCCC4)cc3)CC2)C1
InChIKey: JZRORTLHTQXXDH-WVPZODRTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 528.62, ALogP 4.56, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc4[nH]cnc4c3)CC2)C1
InChIKey: VKTHBCCPYLGDJQ-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 499.54, ALogP 3.84, HBA 4, HBD 3, PSA 90.12, QED 0.48
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3cccnc3)CC2)C1
InChIKey: BAZCORFCZVDJNX-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.5, ALogP 3.36, HBA 4, HBD 2, PSA 74.33, QED 0.69
Compound (SMILES): COc1ccc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIKey: PWZJJDJNMPHXPO-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): COc1cnccc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: JBYSLYJGZMRBFN-UKIBZPOASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): COc1cc([C@H]2CC[C@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)ccn1
InChIKey: KTQOBGHRYHVWCO-OQIWPSSASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.53, ALogP 3.37, HBA 5, HBD 2, PSA 83.56, QED 0.62
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccc(O)cn3)CC2)C1
InChIKey: ZXLRVOHADIRDTA-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.5, ALogP 3.06, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@H](c3ccncc3O)CC2)C1
InChIKey: OWGBFYYPIAIMDH-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 476.5, ALogP 3.06, HBA 5, HBD 3, PSA 94.56, QED 0.6
Compound (SMILES): Nc1cccnc1[C@H]1CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: WTXGXHROIBXUJC-RHDGDCLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 475.52, ALogP 2.94, HBA 5, HBD 3, PSA 100.35, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccccc3)CC2)C1
InChIKey: QCPLMEBVJKAVGY-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.51, ALogP 3.07, HBA 4, HBD 3, PSA 81.67, QED 0.6
Compound (SMILES): CN(C)c1cccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)c1
InChIKey: DUXDQMNXPCZQLV-HNACLESGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 518.58, ALogP 3.13, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): COc1ccc([C@]2(O)CC[C@@H](N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cc1
InChIKey: UARNPVFEWLAVGQ-IVHGUIJPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.54, ALogP 3.07, HBA 5, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCO4)CC2)C1
InChIKey: JGTRPNAQMCJPRH-IHRKKFBRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 519.52, ALogP 2.79, HBA 6, HBD 3, PSA 100.13, QED 0.54
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](O)(c3ccc4c(c3)OCC4)CC2)C1
InChIKey: MUASMHOMZSYLAM-HNACLESGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 517.55, ALogP 3, HBA 5, HBD 3, PSA 90.9, QED 0.55
Compound (SMILES): O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN([C@H]2CC[C@](F)(c3ccccc3)CC2)C1
InChIKey: UIXXHYJYOADLPS-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 477.5, ALogP 4.04, HBA 3, HBD 2, PSA 61.44, QED 0.62
Compound (SMILES): N[C@]1(c2ccccc2)CC[C@H](N2CC(NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)CC1
InChIKey: CUVUMQNQHNMFND-PEPAQOBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 2 hrs by microplate scintillation and luminescence counting
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.53, ALogP 3.03, HBA 4, HBD 3, PSA 87.46, QED 0.6
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: KAOJXFGRVRYMTH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to alpha-2A adrenergic receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 5.07, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): Cc1cccc(N2CCC(C)(c3ccccc3)OC2=O)c1
InChIKey: YPCOLEPFZYAVIO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 281.36, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3)c2)C(=O)O1
InChIKey: GRECFJMRKUEXPU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): O=C1OC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIKey: BRCSKQYCZLOWED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 409.43, ALogP 5.26, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O
InChIKey: KZJJYBHEDRKZDJ-QYBDOPJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.49, ALogP 5.81, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: PDBVUENMKQBWQZ-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccccc2)OC1=O
InChIKey: IROTYPHWZUZEAY-SIBVEZHUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.5, ALogP 5.67, HBA 3, HBD 1, PSA 49.77, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: NRQVLVGDMUNLPF-CCLHPLFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.52, ALogP 6.06, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: ZASJMILIAPSNCZ-XTEPFMGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: OTARHPTVFRBZQX-XRHLQHRESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 469.5, ALogP 6.34, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2F)OC1=O
InChIKey: XYMFJLWCTXMXHU-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2cccc(F)c2)OC1=O
InChIKey: TYERBRGKZKGLIN-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: UZLJFYGNQAZWLF-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: XKUYBHWZCQUCGO-QYBDOPJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.49, ALogP 5.81, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: FVYWUKYMYNOWNN-QMTYFTJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.48, ALogP 5.45, HBA 3, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCN)(c2ccc(F)cc2)OC1=O
InChIKey: JSLCIPMQVPVXCO-MRDQGFSESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 454.49, ALogP 5.92, HBA 3, HBD 1, PSA 55.56, QED 0.5
Compound (SMILES): CC(=O)NCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: BRXUGSOLBGZIFK-XDBZFTIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.53, ALogP 6.1, HBA 3, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: CJSISZXPMQBPSZ-CBZJRKILSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 497.52, ALogP 5.63, HBA 3, HBD 2, PSA 84.66, QED 0.44
Compound (SMILES): CNC(=O)NCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: QDIAPKPZNBARDD-XDBZFTIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 511.54, ALogP 5.89, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: RGMQKUNJMKQDMC-XRHLQHRESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.58, ALogP 5.51, HBA 4, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(N)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: JYUZCHJMXCOJJR-MRDQGFSESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 533.57, ALogP 4.75, HBA 4, HBD 2, PSA 101.73, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: CJDCHYFYWWTCPZ-CBZJRKILSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.5, ALogP 5.84, HBA 3, HBD 1, PSA 72.63, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCN)(c2ccc(F)cc2)OC1=O
InChIKey: CMLGYKTUOFEFSU-XRHLQHRESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 assessed as rate of [14C]-formaldehyde/formic acid production by liquid scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.52, ALogP 6.31, HBA 3, HBD 1, PSA 55.56, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: MSQIRKAOYTVRLM-XDBZFTIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.54, ALogP 6.02, HBA 3, HBD 2, PSA 84.66, QED 0.36
Compound (SMILES): CNC(=O)NCCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: RPFNAAPDFSAIEH-ADXZGYQBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 525.57, ALogP 6.28, HBA 3, HBD 2, PSA 70.67, QED 0.34
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: SDPGWJVXVCTHJY-HMILPKGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 546.61, ALogP 5.9, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: DMZMMAPPHDCECB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse STAT3 SH2 domain using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 30 mins by fluorescence polarisation assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): O=S(=O)(NCCc1cccc(CCCO)c1)c1ccc(Cl)cc1
InChIKey: NLCTZNYPPMDNHU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 = 15117 nM (pChEMBL 4.820000171661377)
Descriptors: MW 353.87, ALogP 2.79, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NCCc1cccc(CCc2nn[nH]n2)c1)c1ccc(Cl)cc1
InChIKey: OHDBZTSRWQXSOV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.88, ALogP 2.16, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): O=c1c(O)c(NCc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1=O
InChIKey: CVPOHUCKSJLQHL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.87, ALogP 1.77, HBA 6, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C1CCC(O)=C1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: QJEPDBPQVGLPQR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.9, ALogP 3.58, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C1C=C(O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
InChIKey: ZIIQKOSWWBOXNW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.9, ALogP 3.43, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CC1=C(O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)CC1=O
InChIKey: QUMBJRZRFUYUMM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 419.93, ALogP 3.82, HBA 4, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): O=C(O)CC(Cc1nc2cc(I)ccc2[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: QUWVIJIYNFIZHM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as phosphorylation reaction after 4 mins incubation by cell-free assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.11, ALogP 5.28, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1nc2cc(-c3ccccc3)ccc2[nH]1)c1ccc(Cl)cc1
InChIKey: HLOAXXBKQYVSEQ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 390.87, ALogP 5.68, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)c(C)c1
InChIKey: XRIZHIWNZHWNQG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 578.73, ALogP 5.92, HBA 5, HBD 2, PSA 115.22, QED 0.33
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
InChIKey: WHDNFPSXKYIUAR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 587.7, ALogP 5.54, HBA 6, HBD 2, PSA 128.11, QED 0.26
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: GRZVRLZPDWYVKR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-labeled GpYLVLDKW from the STAT5b-SH2 domain after 15 mins by fluorescent polarization assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 612.75, ALogP 6.66, HBA 5, HBD 2, PSA 115.22, QED 0.21
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: JJEKFUSEYYLDSV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of human GST-tagged full length MKPX assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.71, ALogP 6.15, HBA 5, HBD 2, PSA 115.22, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)O)c(O)c3)cccc12
InChIKey: JOFDSYLCZIHGGO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 in mouse NIH3T3/vSrc nuclear extract assessed as disruption of the Stat3-DNA complex pre-incubated for 30 mins by EMSA analysis
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 629.78, ALogP 6.21, HBA 6, HBD 2, PSA 118.46, QED 0.21
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: FCKLOCAKFGXTQF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 571.1, ALogP 5.65, HBA 5, HBD 2, PSA 115.22, QED 0.34
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: CXLPBBKWDIYIPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor after 1.5 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: LMBAMOXWCSVRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor after 1.5 hrs by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Nc1nc(Cl)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: KCSUXNDYSCZCHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from 5-HT2B receptor after 1.5 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.68, ALogP 2.57, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): O=C(O)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: QLBXWPYRCIWKCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.37, ALogP 3.02, HBA 5, HBD 1, PSA 74.22, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinE expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 307.31, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1
InChIKey: FIIZQHKGJMRJIL-VAWYXSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 23160 nM (pChEMBL 4.630000114440918)
Descriptors: MW 223.28, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: DCZZGCCJBFBLOX-ZHACJKMWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1896.92 nM (pChEMBL 5.71999979019165)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: ZUKRPXSFAZWKHZ-MDZDMXLPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 14590 nM (pChEMBL 4.840000152587891)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(Cl)c1
InChIKey: IZXYYBWPDVJZIX-BQYQJAHWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1937.23 nM (pChEMBL 5.710000038146973)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1cccc(Cl)c1
InChIKey: KZKTWYPRMCPYNI-RMKNXTFCSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 1819.27 nM (pChEMBL 5.739999771118164)
Descriptors: MW 273.72, ALogP 3.7, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc(Cl)nn2)cc1
InChIKey: QRHFTBCKZSVPIH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.97, ALogP 5.95, HBA 6, HBD 0, PSA 69.9, QED 0.25
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)nn4)n3)CC2)cc1
InChIKey: SBKLSSSXSDEAAM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.11, ALogP 5.7, HBA 6, HBD 0, PSA 67.15, QED 0.29
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: OCDKGOFASZWZBG-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: FDTJPEFUCCISMT-CSKARUKUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.43, ALogP 2.46, HBA 5, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: QEULZLVHLYBHJN-ZRDIBKRKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: IFKSLVQLRLKBBZ-ZRDIBKRKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.24
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIKey: QUBIUNUTMJDDEL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.95, ALogP 4.74, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccccc2)cc1
InChIKey: PBHRIABKWDJCPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 520.72, ALogP 6.42, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: YKBZLLVSEVPVRR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 571.77, ALogP 6.97, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccccc3)n2)CC1
InChIKey: AVEKLZWJKSXADB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 4.58, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIKey: HVEDKDPYKOZMSP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 424.54, ALogP 6.51, HBA 4, HBD 0, PSA 44.12, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc4ccccc4n3)n2)CC1
InChIKey: IVFLIKKKPPQPPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496.61, ALogP 5.13, HBA 6, HBD 0, PSA 77.32, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: QKZXDUSJODZOOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1-mediated 12-HHT production in human platelet after 5 mins by HPLC analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.59, ALogP 7.06, HBA 5, HBD 0, PSA 57.01, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-WPVGIGHWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-NLOSWMTRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-KRSGOESDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 889.92