lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCC2(CC1)OC(OC)Cc1c2cnn1C
InChIKey: WQUDSPYPORBDRM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 279.38, ALogP 1.67, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): COC1Cc2c(cnn2C)C2(CCN(CCC(C)C)CC2)O1
InChIKey: GMHGNFNANZBJCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 307.44, ALogP 2.3, HBA 5, HBD 0, PSA 39.52, QED 0.86
Compound (SMILES): OC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: NRHSVQQMHXSELI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.47, ALogP 3.25, HBA 5, HBD 1, PSA 50.52, QED 0.76
Compound (SMILES): Cn1ncc2c1CC(O)OC21CCN(Cc2ccccc2)CC1
InChIKey: AZBFJLCVJPZKCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 313.4, ALogP 1.8, HBA 5, HBD 1, PSA 50.52, QED 0.92
Compound (SMILES): C1=Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: XBHWEEBZMBXPNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 357.46, ALogP 4.36, HBA 4, HBD 0, PSA 30.29, QED 0.7
Compound (SMILES): Cn1ncc2c1C=COC21CCN(Cc2ccccc2)CC1
InChIKey: WKAATZPYAHMPRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): c1ccc(CN2CCC3(CC2)OCCc2c3cnn2-c2ccccc2)cc1
InChIKey: NYXCZORNZSTDPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 359.47, ALogP 3.94, HBA 4, HBD 0, PSA 30.29, QED 0.71
Compound (SMILES): CC(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1
InChIKey: BGONCWNJYFFRJI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 339.48, ALogP 3.78, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): C=C(C)CCN1CCC2(CC1)OCCc1c2cnn1-c1ccccc1
InChIKey: OUVHQMROFQDUFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 337.47, ALogP 3.7, HBA 4, HBD 0, PSA 30.29, QED 0.8
Compound (SMILES): Cn1ncc2c1CCOC21CCN(Cc2ccccc2)CC1
InChIKey: RIJKMUIRCGMPIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 297.4, ALogP 2.48, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): CC(C)CCN1CCC2(CC1)OCCc1c2cnn1C
InChIKey: MEBBHSQCAMGZLL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 277.41, ALogP 2.33, HBA 4, HBD 0, PSA 30.29, QED 0.85
Compound (SMILES): C=C(C)CCN1CCC2(CC1)OCCc1c2cnn1C
InChIKey: GCDKYMGCELKRIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after 180 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 275.4, ALogP 2.25, HBA 4, HBD 0, PSA 30.29, QED 0.79
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 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.36, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1cccc(N2CC[C@H](c3ccccc3)OC2=O)c1
InChIKey: MYYQROWSYYOFPQ-MRXNPFEDSA-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 = 999 nM (pChEMBL 6)
Descriptors: MW 267.33, ALogP 4.08, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1cccc(N2CC[C@@H](c3ccccc3)OC2=O)c1
InChIKey: MYYQROWSYYOFPQ-INIZCTEOSA-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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 267.33, ALogP 4.08, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC1(c2ccccc2)CCN(c2ccccc2)C(=O)O1
InChIKey: PONWBSMVJDWOFO-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 267.33, ALogP 3.95, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CC1(c2ccccc2)CCN(c2ccccc2Cl)C(=O)O1
InChIKey: PNIHGQHDPPRIPD-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.77, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(Cl)c2)C(=O)O1
InChIKey: DBQPIDKKFFBXHS-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 301.77, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(Br)c2)C(=O)O1
InChIKey: FCQMFQGLDUEZDD-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 346.22, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1(c2ccccc2)CCN(c2ccc(Cl)cc2)C(=O)O1
InChIKey: ZOQDAVOCQCXTKU-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.77, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC1(c2ccccc2)CCN(c2ccc(C(F)(F)F)cc2)C(=O)O1
InChIKey: NUUXEFJESCRPHO-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 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 335.32, ALogP 4.97, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC1(c2ccccc2)CCN(Cc2ccc(Br)cc2)C(=O)O1
InChIKey: ILGOGSGLIHTTBQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.25, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccccc3)c2)C(=O)O1
InChIKey: PMNFSAGLIMRJAD-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 343.43, ALogP 5.62, HBA 2, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3ccccc3F)c2)C(=O)O1
InChIKey: CJOYNVRXISNTHV-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC1(c2ccccc2)CCN(c2cccc(-c3cccc(F)c3)c2)C(=O)O1
InChIKey: SFOFGISPBWRXTM-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.42, ALogP 5.75, HBA 2, HBD 0, PSA 29.54, QED 0.59
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 = 570 nM (pChEMBL 6.239999771118164)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
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 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 = 8.4 nM (pChEMBL 8.079999923706055)
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: 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 = 14000 nM (pChEMBL 4.849999904632568)
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 in presence of human plasma
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
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: 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 = 11000 nM (pChEMBL 4.960000038146973)
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: 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 = 1500 nM (pChEMBL 5.820000171661377)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to MR
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 = 6000 nM (pChEMBL 5.21999979019165)
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: 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 = 7000 nM (pChEMBL 5.159999847412109)
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: 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 = 8000 nM (pChEMBL 5.099999904632568)
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: 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 = 21000 nM (pChEMBL 4.679999828338623)
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
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: 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 = 3000 nM (pChEMBL 5.519999980926514)
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 in presence of human plasma
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
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: 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 = 5000 nM (pChEMBL 5.300000190734863)
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: 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 = 1000 nM (pChEMBL 6)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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: 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 = 9000 nM (pChEMBL 5.050000190734863)
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: 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 = 12000 nM (pChEMBL 4.920000076293945)
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: 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 > 30000 nM (pChEMBL 4.5229997634887695)
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 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
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 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 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: 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 = 4000 nM (pChEMBL 5.400000095367432)
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: 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 = 600 nM (pChEMBL 6.21999979019165)
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: 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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 546.61, ALogP 5.9, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-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 > 100 nM (pChEMBL 7)
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@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QUGAMOGWSA-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 = 92 nM (pChEMBL 7.039999961853027)
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@@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-WGDIFIGCSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
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 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 = 35000 nM (pChEMBL 4.460000038146973)
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: Displacement of [3H]SQ-29548 from human 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), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 331 nM (pChEMBL 6.480000019073486)
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: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 359 nM (pChEMBL 6.449999809265137)
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: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 11400 nM (pChEMBL 4.940000057220459)
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), 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 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), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 203 nM (pChEMBL 6.690000057220459)
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: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in QBI-HEK 293A cells after 2 hrs by scintillation proximity assay
Measurement: Kd = 328 nM (pChEMBL 6.480000019073486)
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), 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 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), 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 = 171 nM (pChEMBL 6.769999980926514)
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), 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 = 3801 nM (pChEMBL 5.420000076293945)
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), 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 = 198 nM (pChEMBL 6.699999809265137)
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), 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 = 5303 nM (pChEMBL 5.28000020980835)
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), 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 = 5.8 nM (pChEMBL 8.239999771118164)
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), 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 = 2524 nM (pChEMBL 5.599999904632568)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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 human PKCzeta assessed as [gamma32P]ATP utilization using myelin basic protein as substrate
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
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 = 25000 nM (pChEMBL 4.599999904632568)
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), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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), 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 = 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), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
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)c1cn(C)cn1
InChIKey: RAZATQMPPOCDFT-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.64, ALogP 3.73, HBA 7, HBD 2, PSA 133.04, QED 0.42
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), 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 = 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), 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 = 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), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of human GST-tagged PTP1B catalytic domain assessed as rate of DiFMUP hydrolysis by lineweaver-burk plot analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: 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 = 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(C#N)cc1
InChIKey: NPPMCFFZTZWRKS-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 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 561.66, ALogP 4.86, HBA 6, HBD 2, PSA 139.01, QED 0.38
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 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 = 7900 nM (pChEMBL 5.099999904632568)
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), 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 = 67400 nM (pChEMBL 4.170000076293945)
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), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
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: IC50 = 24200 nM (pChEMBL 4.619999885559082)
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: IC50 = 5600 nM (pChEMBL 5.25)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A 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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor after 1.5 hrs by scintillation counting
Measurement: Ki = 1354 nM (pChEMBL 5.869999885559082)
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 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A 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 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): CN1CC(c2c[nH]c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIKey: VENQEUPIUTUQBC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 385.47, ALogP 3.93, HBA 4, HBD 1, PSA 50.26, QED 0.57