lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC1CCc2sccc2C1=O.Cl
InChIKey: SNAPGMDNNKSNJQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 60800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 209.31, ALogP 2.05, HBA 3, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): COc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: CCGBIMUGLRDVOC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from S1R in guinea pig brain cortex membranes after 120 mins by scintillation counting assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 247.34, ALogP 2.75, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN(C)CC1Cc2ccccc2C1=O.Cl
InChIKey: MDMDVFGTTVMMRV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 189.26, ALogP 1.6, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): N[C@@H](Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1CCC(=O)O)C(=O)O
InChIKey: UVWRLBXLBJBSEP-INIZCTEOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 401.38, ALogP 1.82, HBA 6, HBD 4, PSA 172.86, QED 0.36
Compound (SMILES): N[C@@H](Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CCC(=O)O)C(=O)O
InChIKey: IKWIGOBETYZORB-INIZCTEOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 401.38, ALogP 1.82, HBA 6, HBD 4, PSA 172.86, QED 0.36
Compound (SMILES): NCC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIKey: XWFCPWZLSHMCNZ-NSHDSACASA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.32, ALogP -0.44, HBA 5, HBD 5, PSA 155.74, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIKey: QFCLWSSZKMSXKZ-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 0.42, HBA 5, HBD 4, PSA 146.79, QED 0.51
Compound (SMILES): N[C@@H](Cc1ccc(NS(=O)(=O)c2ccccc2)cc1CCC(=O)O)C(=O)O
InChIKey: AQLOKIQETOVNOS-INIZCTEOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 392.43, ALogP 1.46, HBA 5, HBD 4, PSA 146.79, QED 0.5
Compound (SMILES): CCNC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIKey: ZVGZATMNBHCSQO-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 323.35, ALogP 0.8, HBA 4, HBD 5, PSA 141.75, QED 0.48
Compound (SMILES): N[C@@H](Cc1ccc(NC(=O)Nc2ccccc2)cc1CCC(=O)O)C(=O)O
InChIKey: XFFVAGOUFAZPGQ-INIZCTEOSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 371.39, ALogP 2.3, HBA 4, HBD 5, PSA 141.75, QED 0.48
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(NC(=O)c2ccccc2)cc1CCC(=O)O)C(=O)O
InChIKey: UDBKTEWAZDZRDW-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.82, ALogP 2.56, HBA 4, HBD 4, PSA 129.72, QED 0.55
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(NC(=O)c2cccc([N+](=O)[O-])c2)cc1CCC(=O)O)C(=O)O
InChIKey: ZPNIWXWAMNGDAU-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 435.82, ALogP 2.47, HBA 6, HBD 4, PSA 172.86, QED 0.34
Compound (SMILES): N[C@@H](Cc1cc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1CCC(=O)O)C(=O)O
InChIKey: AWEDKCIEYYFOQJ-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]KA from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 435.82, ALogP 2.47, HBA 6, HBD 4, PSA 172.86, QED 0.34
Compound (SMILES): N[C@@H](Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1CCC(=O)O)C(=O)O
InChIKey: UFVCULDTYQUVHZ-HNNXBMFYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.38, ALogP 1.82, HBA 6, HBD 4, PSA 172.86, QED 0.36
Compound (SMILES): CCC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1
InChIKey: OONXSSTYJQJGLD-LBPRGKRZSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]KA from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 1.01, HBA 4, HBD 4, PSA 129.72, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(NC(=O)c2ccccc2)cc1CCC(=O)O)C(=O)O
InChIKey: GWOWUUBNKNATDJ-INIZCTEOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluKK1(Q)1b receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 356.38, ALogP 1.91, HBA 4, HBD 4, PSA 129.72, QED 0.57
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3cc(-c4cccnc4)ccc32)c1
InChIKey: REKAHBWZEGGCQO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 366.44, ALogP 3.51, HBA 4, HBD 0, PSA 59.5, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: QWRCBOXJYWTVIU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.41, ALogP 3.64, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: BYEDNBBAJFMFEJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 274.35, ALogP 2.07, HBA 3, HBD 0, PSA 50.27, QED 0.84
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: LETUNMSUMCJDQA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 288.37, ALogP 2.46, HBA 3, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): CC(C)S(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: NFPNOJCJVZWNRH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 302.4, ALogP 2.85, HBA 3, HBD 0, PSA 50.27, QED 0.88
Compound (SMILES): CC(C)CS(=O)(=O)N1CCc2cc(-c3cccnc3)ccc21
InChIKey: KDJPRGQIMMVGDQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.43, ALogP 3.1, HBA 3, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3cc(-c4ccncc4)cnc32)c1
InChIKey: AZGLQDYDPJCPQT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 367.43, ALogP 2.9, HBA 5, HBD 0, PSA 72.39, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCc3cc(-c4cccnc4)cnc32)c1
InChIKey: XNTIBMGLZNTNQR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 367.43, ALogP 2.9, HBA 5, HBD 0, PSA 72.39, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3cccnc3)cc2)c1
InChIKey: YOLKZESUPOQGBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.4, ALogP 3.56, HBA 4, HBD 1, PSA 68.29, QED 0.77
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)c2ccc(-c3cccnc3)cc2)c1
InChIKey: ABBZUEDREFGILB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.43, ALogP 3.58, HBA 4, HBD 0, PSA 59.5, QED 0.7
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(-c3cccnc3)cc2)c1
InChIKey: XBQAQMRJFUTVHB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 2001 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.53, ALogP 5.15, HBA 4, HBD 0, PSA 59.5, QED 0.41
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3cc(-c4ccncc4)ccc32)c1
InChIKey: NUZCQANFSAUNGB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.47, ALogP 3.9, HBA 4, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)c1
InChIKey: NUNFMWMHFPDDJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.47, ALogP 3.9, HBA 4, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: JOQVFYVLPZOLLE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.44, ALogP 3.89, HBA 3, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)cc1
InChIKey: KBAGQAAYCKILIP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 380.47, ALogP 3.9, HBA 4, HBD 0, PSA 59.5, QED 0.69
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)c1
InChIKey: DFVZBAFHNYUQMR-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.47, ALogP 4.2, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)cc1
InChIKey: YKKMRLZEHVPJLV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 364.47, ALogP 4.2, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: QRQKYEQPCPZJSG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.44, ALogP 4.79, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: JXAYRBBILPYHNL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 434.44, ALogP 4.79, HBA 4, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: QQFKACGGSRPRTG-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 368.43, ALogP 4.03, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: CAQSZKZNIWSEJZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 368.43, ALogP 4.03, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: YBLBGVFMEHXDQV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.89, ALogP 4.54, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: QJNAKOWUNZHDIE-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 384.89, ALogP 4.54, HBA 3, HBD 0, PSA 50.27, QED 0.67
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: FEJOCLAQRBUWRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.44, ALogP 4.91, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: VUMBFGUTYUKFRK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.44, ALogP 4.91, HBA 3, HBD 0, PSA 50.27, QED 0.61
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)c1
InChIKey: VYDZNWANGYMKCI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.45, ALogP 3.76, HBA 4, HBD 0, PSA 74.06, QED 0.7
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)cc1
InChIKey: YJWKHFKDFBJVDW-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 375.45, ALogP 3.76, HBA 4, HBD 0, PSA 74.06, QED 0.7
Compound (SMILES): O=S(=O)(c1cccs1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: XWBRGTSOGHFBPD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.47, ALogP 3.95, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: KYZLYTWBHCRWNL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 400.5, ALogP 5.04, HBA 3, HBD 0, PSA 50.27, QED 0.48
Compound (SMILES): O=S(=O)(C1CCCCC1)N1CCCc2cc(-c3cccnc3)ccc21
InChIKey: GSSVXLGVMSYHDP-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 356.49, ALogP 4.16, HBA 3, HBD 0, PSA 50.27, QED 0.83
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3cc(Cc4ccncc4)ccc32)c1
InChIKey: LSUKHEIKWMOOSK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 394.5, ALogP 3.82, HBA 4, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3cc(Cc4cccnc4)ccc32)c1
InChIKey: AOWCXLCQYCLKFT-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.5, ALogP 3.82, HBA 4, HBD 0, PSA 59.5, QED 0.66
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: WIBCRDSVMDBRMP-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 326.35, ALogP 3.33, HBA 4, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: AJOOYPYYZAPQCL-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 340.38, ALogP 3.72, HBA 4, HBD 1, PSA 72.83, QED 0.45
Compound (SMILES): CCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: VCXCZBZDGUJEIX-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.4, ALogP 4.11, HBA 4, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): CC(C)Oc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: GUCGAYRBWZTVFB-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 354.4, ALogP 4.11, HBA 4, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CCCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: XZHJUGBAGVOATG-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.43, ALogP 4.5, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CC(C)COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: WZVOYIFVIAFISZ-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 368.43, ALogP 4.36, HBA 4, HBD 1, PSA 72.83, QED 0.4
Compound (SMILES): C/C=C/COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: VXAOCHHINQGCJH-XEUDAOTRSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.41, ALogP 4.28, HBA 4, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): C=C(C)COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: GHZXRPDRESSQBQ-FMIVXFBMSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 366.41, ALogP 4.28, HBA 4, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: GRICCFQAZUVFKF-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 402.45, ALogP 4.9, HBA 4, HBD 1, PSA 72.83, QED 0.31
Compound (SMILES): Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccccc2)cc1
InChIKey: YZFVEHHUUXDWQB-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.47, ALogP 5.21, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2ccccc2F)c1
InChIKey: NHVZTDDBYRMPIU-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.44, ALogP 5.04, HBA 4, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(F)c2)c1
InChIKey: LKFJCAHBVUVXJO-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.44, ALogP 5.04, HBA 4, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2ccc(F)cc2)c1
InChIKey: BFYIFNAOEBSSJP-NTEUORMPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.44, ALogP 5.04, HBA 4, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cc(F)cc(F)c2)c1
InChIKey: COVHVTULPXJPPC-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.43, ALogP 5.18, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2ccc(Cl)cc2)c1
InChIKey: RLNMCUAMQQOYEG-NTEUORMPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 436.89, ALogP 5.56, HBA 4, HBD 1, PSA 72.83, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCCc2ccccc2)c1
InChIKey: BCZWIDQQZSVGIZ-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.47, ALogP 4.94, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2cccc(F)c2)cc1
InChIKey: GOBCCTUYTDHSRL-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.46, ALogP 5.35, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccc(F)cc2)cc1
InChIKey: YOLFTFYKKKRDEO-NTEUORMPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.46, ALogP 5.35, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2c(F)cc(F)cc2F)cc1
InChIKey: VTIXTSZVVVWWJK-JXMROGBWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 470.44, ALogP 5.63, HBA 4, HBD 1, PSA 72.83, QED 0.25
Compound (SMILES): Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccc(O)cc2)cc1
InChIKey: LIBWMNVPHVFMNF-NTEUORMPSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.47, ALogP 4.92, HBA 5, HBD 2, PSA 93.06, QED 0.28
Compound (SMILES): Cc1ccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2cccc(O)c2)cc1
InChIKey: REXCTPLATXMIIV-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 432.47, ALogP 4.92, HBA 5, HBD 2, PSA 93.06, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2cccc(F)c2)c(OCc2cccc(F)c2)c1
InChIKey: RLHLIVKCBXQWQC-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.43, ALogP 5.18, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccc(F)cc2)c(OCc2cccc(F)c2)c1
InChIKey: RNPIXVHYCIVTHT-KPKJPENVSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 438.43, ALogP 5.18, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2c(F)cc(F)cc2F)c(OCc2cccc(F)c2)c1
InChIKey: MWNPGXOGMLSECQ-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 474.41, ALogP 5.46, HBA 4, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2cccc(O)c2)c(OCc2cccc(F)c2)c1
InChIKey: MMOHOKLMCMACIY-DHZHZOJOSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.44, ALogP 4.75, HBA 5, HBD 2, PSA 93.06, QED 0.29
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccc(O)cc2)c(OCc2cccc(F)c2)c1
InChIKey: PDWHMHBRAWWOAG-KPKJPENVSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 436.44, ALogP 4.75, HBA 5, HBD 2, PSA 93.06, QED 0.29
Compound (SMILES): O=C(O)/C=C/c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1
InChIKey: SXIZMFKIVGGUSY-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.45, ALogP 4.61, HBA 5, HBD 2, PSA 93.06, QED 0.3
Compound (SMILES): COc1cccc(COc2cc(/C=C/C(=O)O)ccc2OC(=O)CCc2ccccc2)c1
InChIKey: PTJSVHPDGOPKFB-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of AKR1C4 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.47, ALogP 4.91, HBA 5, HBD 1, PSA 82.06, QED 0.28
Compound (SMILES): Cc1[nH]nc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QKYIDNMMDWBYOH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.33, ALogP 3.52, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): Cc1onc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: QGSPHUIMQUAWQC-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 324.31, ALogP 3.79, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: YGUFFARYBRSEJV-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 323.33, ALogP 3.22, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): Cc1nn(C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: JYTZGWOWCXONQX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.35, ALogP 3.53, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): Cc1nn(C)c(-c2ccc(F)cc2F)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: MWMYJWOQNQECID-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.34, ALogP 3.67, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2-c2ccc(F)cc2)cc2c1OCC(=O)N2
InChIKey: AMIFKUCPDVXAKP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.38, ALogP 3.84, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: PDLOYUHTWCCRIM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 351.38, ALogP 4.02, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: JWPRVWWCLUAMTI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 365.41, ALogP 4.41, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1nn(Cc2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YBDHLGOMHTXGJP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.45, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): Cc1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: MCZKTDZDWUHJSD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.98, HBA 4, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): Cc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: LDBAVKBZAANCHX-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 381.41, ALogP 3.38, HBA 5, HBD 2, PSA 76.38, QED 0.71
Compound (SMILES): Cc1nn(CCCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: WGWRDPDTKTUFPK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.43, ALogP 3.77, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(Cc2ccccn2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AZNSWMOAXXYNFT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cl.O=C1c2ccccc2CC1CN1CCCCC1
InChIKey: RAEAAEHPGNXREH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 229.32, ALogP 2.53, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CN(C)CC1Cc2c(cccc2C(F)(F)F)C1=O.Cl
InChIKey: YLCAZRABVFGKNI-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 257.25, ALogP 2.62, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): Cc1ccc2c(c1)CC(CN(C)C)C2=O.Cl
InChIKey: VKDUZBBWCRKSLA-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 203.28, ALogP 1.91, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(CN(C)C)C2.Cl
InChIKey: BZPHQMITYNXLPV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 203.28, ALogP 1.91, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CN(C)CC1Cc2cc(Cl)ccc2C1=O.Cl
InChIKey: KJVPMUCLUYCGRK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 223.7, ALogP 2.26, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CN(C)CC1Cc2cc(Br)ccc2C1=O.Cl
InChIKey: FAKXBECUBMUQGR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 268.15, ALogP 2.37, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): COc1ccc2c(c1)CC(CN(C)C)C2=O.Cl
InChIKey: MBPSDRARPXJTLD-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.28, ALogP 1.61, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)C(CN(C)C)C2.Cl
InChIKey: BQIARZCRUWEHMS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 219.28, ALogP 1.61, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CN(C)C)C2.Cl
InChIKey: GYHDUSULVAGPEU-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 249.31, ALogP 1.62, HBA 4, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): C=C1Cc2cc(C)ccc2C1=O
InChIKey: QRZVXGAVEBRPCU-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 158.2, ALogP 2.29, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): C=C1Cc2ccc(C)cc2C1=O
InChIKey: FOPXVVFMURAZAV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 158.2, ALogP 2.29, HBA 1, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): C=C1Cc2cc(Cl)ccc2C1=O
InChIKey: DZZIDDGXTTVGSU-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 178.62, ALogP 2.64, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): C=C1Cc2cc(Br)ccc2C1=O
InChIKey: HBUHUMFPBJAYTG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 223.07, ALogP 2.74, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): C=C1Cc2ccc(OC)cc2C1=O
InChIKey: MPIVMPQINLNFLF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 174.2, ALogP 1.99, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): C=C1Cc2cc(OC)c(OC)cc2C1=O
InChIKey: SLNLRHKRMUPBNF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of C-terminal poly-His-tagged Escherichia coli MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 204.22, ALogP 2, HBA 3, HBD 0, PSA 35.53, QED 0.69
Compound (SMILES): Cc1nn(Cc2cccnc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: VTQVJOGBGHAJPW-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): Cc1nn(Cc2ccncc2)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PDVABSXJIQYWMT-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 414.44, ALogP 4.44, HBA 5, HBD 1, PSA 69.04, QED 0.54
Compound (SMILES): CCCCn1nc(C)c(-c2ccc3c(c2)NC(=O)CO3)c1-c1ccc(F)cc1
InChIKey: FQMFTUCSUZPVDH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 379.44, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): Cc1nn(CC(C)C)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: JGAKOXMSUKTZLQ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from human mineralocorticoid receptor expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.44, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.72