lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-OXFURMMHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: AVNDVFCGYOONJV-VYDZHMBASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AVNDVFCGYOONJV-GLZVIBFHSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 769.91, ALogP -0.2, HBA 8, HBD 11, PSA 280.74, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIKey: JDGLWFNDVJMART-PMUGGPHNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: WXCZKMXUGUDXMV-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]1Cc1ccc2ccccc2c1
InChIKey: GCQPVACDQDPWKL-SYJCBOMESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1Cc1ccc(O)cc1
InChIKey: JDGLWFNDVJMART-ZTTXAYQISA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: WXCZKMXUGUDXMV-AUURQCAXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]1CCCNC(=N)N
InChIKey: LTTCRTAQQFHLPF-AUURQCAXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]1Cc1ccc2ccccc2c1
InChIKey: GCQPVACDQDPWKL-NKVOBILMSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 783.94, ALogP 0.14, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): C[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FQASEFAOSILIFE-JNRZVTKQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 691.84, ALogP -0.79, HBA 7, HBD 9, PSA 251.72, QED 0.09
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)N(C)C1=O
InChIKey: ZWJNZBNMHNBXPR-VGTIASRQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 698.83, ALogP 0.9, HBA 7, HBD 7, PSA 210.05, QED 0.1
Compound (SMILES): C[C@H]1C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1C
InChIKey: XYLXOFVOZMKNGA-YNYAAZGASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 698.83, ALogP 0.9, HBA 7, HBD 7, PSA 210.05, QED 0.1
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: BTIQMJBJPSGGIA-CZIXKKEKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 657.78, ALogP -2.23, HBA 8, HBD 10, PSA 271.95, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: AKPJDWAFHQHIMW-UCGKLZBTSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Inhibition of [125I]SDF-1alpha binding to CXCR7 (unknown origin) expressed in CHO cell membranes incubated for 1 hr by radioligand displacement assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 821, ALogP -1.24, HBA 9, HBD 12, PSA 309.84, QED 0.06
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccccc3)Nc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IPUHAXFCMZSHBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 4.48, HBA 8, HBD 2, PSA 110.46, QED 0.3
Compound (SMILES): Cc1ccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2ccc(C)cc2)cc1
InChIKey: JEULBSUFEVRVSE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.53, ALogP 5.1, HBA 8, HBD 2, PSA 110.46, QED 0.27
Compound (SMILES): COc1ccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2ccc(OC)cc2)cc1
InChIKey: XXKKKLBKXQUNHG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.5, HBA 10, HBD 2, PSA 128.92, QED 0.25
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(F)cc3)Nc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: WLWYRTCMJNWKEG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 485.46, ALogP 4.76, HBA 8, HBD 2, PSA 110.46, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(Cl)cc3)Nc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: NQOPEIAFOGFMCM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.37, ALogP 5.79, HBA 8, HBD 2, PSA 110.46, QED 0.22
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(Br)cc3)Nc3ccc(Br)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: VIIZBWPVQKRQPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 607.27, ALogP 6.01, HBA 8, HBD 2, PSA 110.46, QED 0.19
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc(C#N)cc3)Nc3ccc(C#N)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RKZDSCCMCAQSRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 499.5, ALogP 4.23, HBA 10, HBD 2, PSA 158.04, QED 0.27
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3ccc([N+](=O)[O-])cc3)Nc3ccc([N+](=O)[O-])cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: LYRLFABUAACRAW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 539.47, ALogP 4.3, HBA 12, HBD 2, PSA 196.74, QED 0.13
Compound (SMILES): COc1cccc(NC(=Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)Nc2cccc(OC)c2)c1
InChIKey: TVTQPGIMAKWXPU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 509.53, ALogP 4.5, HBA 10, HBD 2, PSA 128.92, QED 0.25
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3cccc(Cl)c3)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: IBFLFWYWQYIYRS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 518.37, ALogP 5.79, HBA 8, HBD 2, PSA 110.46, QED 0.22
Compound (SMILES): Cn1cc2c(nc(N=C(Nc3cccc(C(F)(F)F)c3)Nc3cccc(C(F)(F)F)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: BCDSKVUYBBUTTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 585.47, ALogP 6.52, HBA 8, HBD 2, PSA 110.46, QED 0.14
Compound (SMILES): Cn1cc2c(nc(N=C(NC3CCCCC3)NC3CCCCC3)n3nc(-c4ccco4)nc23)n1
InChIKey: UYTNLPDRDXQUQA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.57, ALogP 4.1, HBA 8, HBD 2, PSA 110.46, QED 0.35
Compound (SMILES): CC(C)NC(=Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)NC(C)C
InChIKey: BKSINLBGYYVEDX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.44, ALogP 2.25, HBA 8, HBD 2, PSA 110.46, QED 0.41
Compound (SMILES): CCN/C(=N\c1nc2nn(C)cc2c2nc(-c3ccco3)nn12)NCCCN(C)C
InChIKey: AJAAGHYTDBRMNZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.49, ALogP 1.41, HBA 9, HBD 2, PSA 113.7, QED 0.27
Compound (SMILES): C[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=CC(=O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3
InChIKey: KCLJXKIILUZVBN-WREWNJFMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 442.51, ALogP 2.85, HBA 7, HBD 3, PSA 113.29, QED 0.53
Compound (SMILES): C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@@H]1C3
InChIKey: FWXJBWSYMUZVRM-GIOGGLKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 428.53, ALogP 3.58, HBA 6, HBD 2, PSA 93.06, QED 0.61
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(O)c1OC
InChIKey: LGXFONKKRCFJMJ-NAVGAYGYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 formation pre-incubated for 5 mins before arachidonic acid addition and measured after 20 mins by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 468.55, ALogP 5.76, HBA 7, HBD 3, PSA 105.45, QED 0.42
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(cc3c(c2O)C(=O)C[C@@H](c2cc(O)cc(O)c2)O3)O1
InChIKey: OMWKLHZQLGFNOZ-JINQPTGOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 production pre-incubated for 10 mins before arachidonic acid addition and measured after 10 mins by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.48, ALogP 5.42, HBA 6, HBD 3, PSA 96.22, QED 0.57
Compound (SMILES): COC(=O)/C=C1/C[C@H]2C[C@]3(O)O[C@H](C[C@@H](O)CC(=O)O[C@H](C)[C@H](O)C[C@@H]4C[C@@H]5CC(=O)O[C@@]5(O4)C(=O)C(C)(C)/C=C/[C@@H](C1)O2)C[C@H](OC(=O)C(C)(C)C)C3(C)C
InChIKey: IIKVLVXRTSIVCI-ZZQXDGLRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol 12,13-dibutyrate binding to human PKCalpha by scintillation counting based poly(ethylene) glycol precipitation assay
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 792.92, ALogP 3.52, HBA 15, HBD 3, PSA 210.65, QED 0.16
Compound (SMILES): CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@@H](O)[C@@H](C)OC(=O)C[C@H](O)C[C@@H]3C[C@H](OC(C)=O)C(C)(C)[C@](O)(CCOC(=O)/C=C/C(C)(C)[C@]1(O)O2)O3
InChIKey: PQBVVDHIRPICTK-RSTZBYGASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [20-3H]phorbol 12,13-dibutyrate binding to human PKCalpha by scintillation counting based poly(ethylene) glycol precipitation assay
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 812.95, ALogP 3.62, HBA 16, HBD 4, PSA 230.88, QED 0.11
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3)c(F)c2)CC1
InChIKey: PIGCNHMXDYACOO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.56, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIKey: QAYRWRFXAQOEJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 459.59, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)CCc3ccccc3)c(F)c2)CC1
InChIKey: NCLWDZDLHLXXAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 473.61, ALogP 3.42, HBA 4, HBD 0, PSA 60.93, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3F)c(F)c2)CC1
InChIKey: PLTWNWYEZOBWGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.55, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3F)c(F)c2)CC1
InChIKey: FMHQZFYDSHWJPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(F)c3)c(F)c2)CC1
InChIKey: DVZXNFIUEINUHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.55, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(F)c3)c(F)c2)CC1
InChIKey: FYGAIQJENXBISH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(F)cc3)c(F)c2)CC1
InChIKey: BUGDMQBUBXXLMA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.55, ALogP 3.38, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(F)cc3)c(F)c2)CC1
InChIKey: NCJSAYJJAWXCGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 477.58, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccccc3Cl)c(F)c2)CC1
InChIKey: GTULUUPFADOLBV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 480.01, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3Cl)c(F)c2)CC1
InChIKey: GTLGVEZIQDSKAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.03, ALogP 4.03, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(Cl)c3)c(F)c2)CC1
InChIKey: JPZKKUXZHNDSOF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 480.01, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cccc(Cl)c3)c(F)c2)CC1
InChIKey: LDFTZULJJPURSR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 494.03, ALogP 4.03, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(Cl)cc3)c(F)c2)CC1
InChIKey: FSYGJSMOBZVBPZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 480.01, ALogP 3.89, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccc(Cl)cc3)c(F)c2)CC1
InChIKey: YQXSYFFWBCNAGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 494.03, ALogP 4.03, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: IKCATSIXVMLWNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 514.45, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3cc(Cl)cc(Cl)c3)c(F)c2)CC1
InChIKey: QNLTZUXVAPJHNQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 528.48, ALogP 4.69, HBA 4, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cc(F)cc(F)c3)c(F)c2)CC1
InChIKey: LHPJLIOBTGASHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.54, ALogP 3.52, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)C2CCC2)c1
InChIKey: YGQFYWUJQSOZBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 475.59, ALogP 3.25, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C)cc3C)c(F)c2)CC1
InChIKey: INAHSYAUFLTGHQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 473.61, ALogP 3.85, HBA 4, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3cccc(C#N)c3)c(F)c2)CC1
InChIKey: ADVJUOOZFDOWCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 470.57, ALogP 3.11, HBA 5, HBD 0, PSA 84.72, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2F)C2CCC2)cc1
InChIKey: DVYMPSOYUQXIIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.59, ALogP 3.25, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(Cl)cc3Cl)c(F)c2)CC1
InChIKey: CAXRGRZRLIJGCR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 514.45, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)F)cc3)c(F)c2)CC1
InChIKey: UURJKFZFFJCXFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.57, ALogP 3.84, HBA 5, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(OC(F)(F)F)cc3)c(F)c2)CC1
InChIKey: BEGLBPPRIPHBHF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: In Vitro Assay: On day of the assay, 100 uL of 0.05% CHAPS (in deionized H2O) was added to all wells of the GFB Unifilter plate and allowed soak for 1 h. A wash buffer of 50 mM HEPES (pH 7.4), 150 mM NaCl, and 5 mM MgCl2 was prepared to wash the filter plate. To prepare an assay buffer, BSA was added to the wash buffer to reach 0.01% and DTT was added to reach 1 mM. For IC50 mode, 10 mM compound stocks were serially diluted in DMSO with DMSO to give 20x required final concentration in DMSO (15 uL compound+30 uL DMSO). The 20x compound stocks were diluted in DMSO with Assay Buffer 4-fold to reach 5x the final test concentration in 25% DMSO (10 uL compound+30 uL Assay Buffer). Solutions were mixed by aspiration several times with a pipette set on 50 uL volume. For the assay, 10 uL of 5x compound stock solutions in 25% DMSO were added to the assay plate in duplicate.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.56, ALogP 4.14, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIKey: ZEQXBEQMRDFLTG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.56, ALogP 4.26, HBA 4, HBD 0, PSA 60.93, QED 0.54
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(F)c2)CC1
InChIKey: GLMBGUOOQNUUNB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.67, ALogP 4.54, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC3=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: PUOTVWLCQQUNQU-YFULTPRLSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Tenebrio molitor
UniProt: P56634
Assay: Inhibition of Tenebrio molitor alpha-amylase pre-incubated for 20 mins at 37 degC by bernfeld method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 3291.95
Compound (SMILES): CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](OC=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: RSRKUUDRGRLQRU-AROXZRCDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.62, ALogP 4.36, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC=C5C[C@@H](OC=O)CC[C@@]54C)[C@@H]3C[C@H](O)[C@@H]1[C@]2(C)O
InChIKey: VNWXSCOWIQXPES-GFDBUZCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.66, ALogP 3.78, HBA 5, HBD 2, PSA 70, QED 0.49
Compound (SMILES): C[C@@H]1CN[C@H]2[C@@H](C)[C@@]3(CC[C@@H]4C(=C[C@H]5[C@H]4CC=C4C[C@@H](O)CC[C@@]45C)[C@@]3(C)O)O[C@@H]2C1
InChIKey: LJSWNKCFSXCFOR-KDVCKOBUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.63, ALogP 3.97, HBA 4, HBD 3, PSA 61.72, QED 0.51
Compound (SMILES): CC1=C2C(=O)[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)C[C@@H](O)[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: RGTMFUMMFMNSOX-VXEVWSOGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.63, ALogP 3.23, HBA 5, HBD 3, PSA 78.79, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3c4ccc([C@H](C)[C@@H]5NC[C@@H](C)C[C@H]5O)c(C)c4C[C@@H]32)C1
InChIKey: JYLXRDJEJNXLAL-NADQLLQKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate after 30 mins
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 451.65, ALogP 5.17, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCC(C)C(=O)[C@]12C(=O)[C@]3(CC=C(C)C)C[C@H](CC=C(C)C)[C@@]1(C)CC[C@@H](C(C)(C)O)OC2=C(CC=C(C)C)C3=O
InChIKey: ZZLKTEYLJWEXBS-DPAIRFDSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman method
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 566.82, ALogP 8.03, HBA 5, HBD 1, PSA 80.67, QED 0.21
Compound (SMILES): C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C2O)C1
InChIKey: NCFPHBHTPSXYFH-DKGMKSHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman method
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 484.68, ALogP 6.86, HBA 5, HBD 3, PSA 94.83, QED 0.26
Compound (SMILES): CC(C)=CC[C@]12C[C@@H]3[C@@H]4[C@@H](O)C(C)(C)[C@@H](C(C)C)CC4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C
InChIKey: XSDRHNKEHDLYOV-WBUGVDGJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman method
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 518.69, ALogP 5.64, HBA 5, HBD 1, PSA 88.51, QED 0.31
Compound (SMILES): C/C(=C\C[C@]12C[C@H]3C[C@@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)c1ccccc1)(C2=O)C3(C)C)CC/C=C/C(C)C
InChIKey: QFDCMSGQKRHGOR-XVUQMAPESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes acetylcholinesterase after 30 mins using S-acetylthiocholine iodide substrate by spectrophotometry based Ellman method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 542.76, ALogP 7.76, HBA 4, HBD 0, PSA 68.28, QED 0.19
Compound (SMILES): C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)CC)=C2O)C1
InChIKey: LVXMXPFAKOESBU-HBGBDTIESA-N
Target: T-type calcium channel alpha 1G subunit (SINGLE PROTEIN), Mus musculus
UniProt: Q27YN9
Assay: Antagonist activity at mouse Cav3.1 expressed in HEK293T cells assessed as inhibition of current amplitude at holding potential of -100 mV by whole cell electrophysiological method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.7, ALogP 7.25, HBA 5, HBD 3, PSA 94.83, QED 0.23
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccc(O)cc1
InChIKey: ZOHYRKHVFIHGOF-VZBZSUMNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 370.45, ALogP 5.86, HBA 2, HBD 2, PSA 57.53, QED 0.42
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(O)nc1)c1ccccc1
InChIKey: WHSLMGBEOADGJP-UKFCVPMUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.44, ALogP 5.25, HBA 3, HBD 2, PSA 70.42, QED 0.46
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(NS(C)(=O)=O)cc1)c1ccccc1
InChIKey: PRWRVZSPVRJJNK-GLYBPQBISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.56, ALogP 5.53, HBA 3, HBD 2, PSA 83.47, QED 0.35
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]c(=O)sc2c1)c1ccccc1
InChIKey: YWNNPFSQOAAUNO-YNWFTHOWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 427.53, ALogP 6.06, HBA 3, HBD 2, PSA 70.16, QED 0.29
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]c(=O)oc2c1)c1ccccc1
InChIKey: DTUVICRLZKMILH-YNWFTHOWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.46, ALogP 5.59, HBA 3, HBD 2, PSA 83.3, QED 0.32
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ccc2c1)c1ccccc1
InChIKey: NNQKLLSZBAAXTB-UXNQVWTBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.49, ALogP 6.63, HBA 1, HBD 2, PSA 53.09, QED 0.29
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]cnc2c1)c1ccccc1
InChIKey: KUIJCZWHBYMGOS-YJFMDEFYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 394.47, ALogP 6.03, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]nnc2c1)c1ccccc1
InChIKey: SQYGGLLVAPIAIF-YNWFTHOWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.46, ALogP 5.42, HBA 3, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: PAAUSJRJCJHNJT-LVMHYTKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 394.47, ALogP 6.03, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cccc2[nH]ncc12)c1ccccc1
InChIKey: ZZQCORTVABFUDF-FFTBHQOMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.47, ALogP 6.03, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2cn[nH]c2c1)c1ccccc1
InChIKey: WHDYWBLFKFIPBO-LVMHYTKUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.47, ALogP 6.03, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): CC/C(=C(\c1ccc2[nH]ncc2c1)c1ccc(/C=C/C(=O)O)cc1C)c1ccccc1
InChIKey: NDBFRQKSLQCMOI-RDNHBOATSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 408.5, ALogP 6.34, HBA 2, HBD 2, PSA 65.98, QED 0.29
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)c(C)c1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: GPQSZOTUHGICPT-RBBFJMDNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.5, ALogP 6.34, HBA 2, HBD 2, PSA 65.98, QED 0.29
Compound (SMILES): CC/C(=C(\c1ccc2[nH]ncc2c1)c1ccc(/C=C/C(=O)O)cc1OC)c1ccccc1
InChIKey: LMANLGXMQRKGKV-HWRWZSNVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.5, ALogP 6.04, HBA 3, HBD 2, PSA 75.21, QED 0.28
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)c(OC)c1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIKey: WHDLKJNDYWFBIX-UAWLBYJDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor-alpha degradation in human MCF7 cells after 4 hrs by in-cell western assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.5, ALogP 6.04, HBA 3, HBD 2, PSA 75.21, QED 0.28
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2
InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD1 (44 to 168 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 492, ALogP 5.53, HBA 7, HBD 2, PSA 92.4, QED 0.37
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccncc12
InChIKey: NCPRCNJIGPDNGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 293.33, ALogP 4, HBA 4, HBD 1, PSA 63.94, QED 0.61
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(Cl)c12
InChIKey: HQWHFYOMOHBRTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FAM-labeled ZBA248 from BRD4 BD2 (333 to 460 amino acid residues) (unknown origin) expressed in Rosetta2 DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 327.77, ALogP 4.65, HBA 4, HBD 1, PSA 63.94, QED 0.54