lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1
InChIKey: HLIYQMYOMGNOFM-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 379.41, ALogP 5.89, HBA 2, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): C=CCC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1
InChIKey: NAJQWCLNVIYERJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 405.44, ALogP 6.45, HBA 2, HBD 0, PSA 29.54, QED 0.46
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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 409.43, ALogP 5.26, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C1OC(CCCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIKey: TYQJYQYIJIVXSP-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 423.46, ALogP 5.65, HBA 3, HBD 1, PSA 49.77, QED 0.56
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 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 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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.54, ALogP 5.89, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CCNC(=O)NCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: HJCTZBGBBARVCG-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.57, ALogP 6.28, HBA 3, HBD 2, PSA 70.67, QED 0.36
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 482.5, ALogP 5.84, HBA 3, HBD 1, PSA 72.63, QED 0.46
Compound (SMILES): CNC(=O)CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
InChIKey: NFVVTQZIFUGHIN-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 = 22 nM (pChEMBL 7.659999847412109)
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@](CCCN)(c2ccc(F)cc2)OC1=O
InChIKey: CMLGYKTUOFEFSU-XRHLQHRESA-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 = 5.7 nM (pChEMBL 8.239999771118164)
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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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 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 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 human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
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), Mus musculus
UniProt: P30987
Assay: Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 10000 nM (pChEMBL 5)
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), Mus musculus
UniProt: P30987
Assay: Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
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), Mus musculus
UniProt: P30987
Assay: Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
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), Mus musculus
UniProt: P30987
Assay: Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.9, ALogP 3.58, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C1CCC(O)=C1CCc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: HRSNWHSFAMLNGL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse 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 assay
Measurement: IC50 = 1229 nM (pChEMBL 5.909999847412109)
Descriptors: MW 419.93, ALogP 3.97, HBA 4, HBD 2, PSA 83.47, QED 0.68
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), Mus musculus
UniProt: P30987
Assay: Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
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), Mus musculus
UniProt: P30987
Assay: Displacement of [3H]SQ-29548 from mouse prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 419.93, ALogP 3.82, HBA 4, HBD 2, PSA 83.47, QED 0.71
Compound (SMILES): CC1=C(OCC(C)C)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
InChIKey: YIMKNSSVHMXTKI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse 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 assay
Measurement: IC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 476.04, ALogP 4.94, HBA 4, HBD 1, PSA 72.47, QED 0.53
Compound (SMILES): CCC1=C(O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
InChIKey: NXWOMRQRCZYWSE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse 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 assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 433.96, ALogP 4.21, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CCC1=C(OCC(C)C)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
InChIKey: PUALCUXULIBFJD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse 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 assay
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 490.07, ALogP 5.33, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): CC(C)C1=C(O)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O
InChIKey: SNHFNRDEZDFFMQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse 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 assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 447.98, ALogP 4.46, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CC(C)COC1=C(C(C)C)C(=O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
InChIKey: BRZOQIYHRHUAKO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse 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 assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 504.09, ALogP 5.58, HBA 4, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): O=C1C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)CC(O)C1CC1CC1
InChIKey: KLXDWDCODDZSIF-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.01, ALogP 3.77, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): CC(C)COC1=C(CC2CC2)C(=O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
InChIKey: VPEABCYFRCWDMX-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 = 21853 nM (pChEMBL 4.659999847412109)
Descriptors: MW 516.1, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): O=C(O)CC(Cc1nc2cc(I)ccc2[nH]1)c1ccc(Cl)cc1
InChIKey: IFNAFTNELXGANT-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 440.67, ALogP 4.62, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): O=C(O)CC(Cc1nc2c(Cl)cc(Cl)cc2[nH]1)c1ccc(Cl)cc1
InChIKey: WMLLAHSMFYNLLO-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.66, ALogP 5.32, HBA 2, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): Cc1cc(Cl)cc2[nH]c(CC(CC(=O)O)c3ccc(Cl)cc3)nc12
InChIKey: CIUUEGRUXUPADW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 363.24, ALogP 4.98, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)CC(Cc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: CWATUWDPAQVYMV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 383.66, ALogP 5.32, HBA 2, HBD 2, PSA 65.98, QED 0.63
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 PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 475.11, ALogP 5.28, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): O=C(O)CC(Cc1nc2cc(Cl)ccc2[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: XEVXPFPNNOYXPR-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 417.21, ALogP 5.69, HBA 2, HBD 2, PSA 65.98, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)Cc2nc3cc(I)ccc3[nH]2)cc1
InChIKey: ZMZDOSJLWMYPMX-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.33, ALogP 5.27, HBA 2, HBD 2, PSA 65.98, QED 0.51
Compound (SMILES): CCCc1ccc(C(CC(=O)O)Cc2nc3cc(I)ccc3[nH]2)cc1
InChIKey: BNVUPYDSFDQAMG-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of PKCzeta in human U937 cells assessed as inhibition of TNF-alpha-induced NF-kB activation by luciferase reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.3, ALogP 4.92, HBA 2, HBD 2, PSA 65.98, QED 0.5
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 = 20000 nM (pChEMBL 4.699999809265137)
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 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 = 51900 nM (pChEMBL 4.289999961853027)
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)c1ccc2ccccc2c1
InChIKey: CCICSAGMQVXOBL-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 = 79200 nM (pChEMBL 4.099999904632568)
Descriptors: MW 586.71, ALogP 6.15, HBA 5, HBD 2, PSA 115.22, QED 0.24
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), 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 = 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(Br)cc1
InChIKey: HDGPOQZYPDDFCY-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 = 90300 nM (pChEMBL 4.039999961853027)
Descriptors: MW 615.55, ALogP 5.75, HBA 5, HBD 2, PSA 115.22, QED 0.32
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JOIJCIQEDDKKFP-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 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 581.65, ALogP 4.9, HBA 7, HBD 2, PSA 158.36, QED 0.25
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 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 = 65400 nM (pChEMBL 4.179999828338623)
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: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as Z-Phe-Arg-pNA 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), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
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 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 571.1, ALogP 5.65, HBA 5, HBD 2, PSA 115.22, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: JWCBPKANSJIMDQ-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 566.68, ALogP 5, HBA 6, HBD 2, PSA 124.45, QED 0.35
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), 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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1c2c(=O)[nH]n(CCN3CCN(c4ccccc4F)CC3)c(=O)c2c(C)n1-c1ccccc1
InChIKey: SFELEHLMJDPBIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-dihydromorphine from mu opioid receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 461.54, ALogP 3.06, HBA 6, HBD 1, PSA 66.27, QED 0.5
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCn2[nH]c(=O)c3c(C)n(-c4ccccc4)c(C)c3c2=O)CC1
InChIKey: PAQMVVQJFAZFCA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-dihydromorphine from mu opioid receptor in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 492.02, ALogP 3.88, HBA 6, HBD 1, PSA 66.27, QED 0.46
Compound (SMILES): Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: CXLPBBKWDIYIPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting
Measurement: Ki > 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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-carboximidotryptamine from 5-HT1D receptor after 1.5 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-carboximidotryptamine from 5-HT1D 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 mutant cytoplasmic domain (695-end residues) expressed in insect cells 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): CN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIKey: VENQEUPIUTUQBC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [125I]-S36057 from rat MCH1 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.47, ALogP 3.93, HBA 4, HBD 1, PSA 50.26, QED 0.57
Compound (SMILES): COc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2
InChIKey: MZKFILOLSANFFN-NVVUQHMZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human C-terminal His6-tagged CDK2/N-terminal GST-tagged CyclinA expressed in baculovirus infected sf21 cells after 10 mins in presence of [gamma32P]ATP by beta counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Br)c1
InChIKey: IHWKXVBHNSPIGD-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.17, ALogP 4.1, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: UBDLGXNRPRGOOA-XFRMRLMGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.76, ALogP 4.55, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)C/C=C/c2ccccc2)c1
InChIKey: PZUANWVMBRAJCU-UXBLZVDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 251.33, ALogP 4.04, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: UIHPGGMWOJQENR-XBXARRHUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 271.75, ALogP 4.38, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(C/C=C/c1ccccc1)Nc1cccc(Br)c1
InChIKey: UEQKPLCMHJTCJH-XBXARRHUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 316.2, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)Nc1cccc(Cl)c1
InChIKey: IZXYYBWPDVJZIX-BQYQJAHWSA-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 = 1948.29 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: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
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(Br)c1
InChIKey: LGIOERZAPULBPP-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.17, ALogP 3.81, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)Nc2cccc(Cl)c2)c1
InChIKey: RVQJIEYBNVWMFB-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 282.73, ALogP 3.86, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)Nc2cccc(Br)c2)c1
InChIKey: ZTQJFMKPMZYTSL-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 327.18, ALogP 3.97, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)Nc2cccc(Br)c2)cc1
InChIKey: DJFFDTAFAYDHIG-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 327.18, ALogP 3.97, HBA 2, HBD 1, PSA 52.89, QED 0.87
Compound (SMILES): c1ccc2c(c1)ccn2CCCCN1CCN(C2CCCCC2)CC1
InChIKey: QTVZKXTYXRRYBK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell accumulation after 30 mins by spectrofluorimetry
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.53, ALogP 4.37, HBA 3, HBD 0, PSA 11.41, QED 0.72
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: CWRACLCJUGZXFZ-DYMPUPIVSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1alpha, 25-(OH)2D3 from recombinant rat VDR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.6, ALogP 5.09, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: CWRACLCJUGZXFZ-QMOYAZCBSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1alpha, 25-(OH)2D3 from recombinant rat VDR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 400.6, ALogP 5.09, HBA 3, HBD 3, PSA 60.69, QED 0.56
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(C)(C)CC)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: YLEFFEROLKUENH-XJNSPXFNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1alpha, 25-(OH)2D3 from recombinant rat VDR
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 414.63, ALogP 5.48, HBA 3, HBD 3, PSA 60.69, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC(C)C)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: DSADURJUWZRUFI-NLBZAOLFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1alpha, 25-(OH)2D3 from recombinant rat VDR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.66, ALogP 5.73, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)CC(C)C)CC[C@@H]23)C[C@@H](O)/C(=C\CCO)[C@@H]1O
InChIKey: DSADURJUWZRUFI-FEALSOOKSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1alpha, 25-(OH)2D3 from recombinant rat VDR
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 428.66, ALogP 5.73, HBA 3, HBD 3, PSA 60.69, QED 0.47