lovingscience/chembl-v37-raw-activities huggingface dataset:
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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
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 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 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 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 > 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 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 > 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 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 > 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 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 > 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 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 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 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 = 2400 nM (pChEMBL 5.619999885559082)
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 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 = 6300 nM (pChEMBL 5.199999809265137)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
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 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 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 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 > 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 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Displacement of [3H]SYM2081 from full length recombinant rat GluK3 receptor expressed in sf9 cells by liquid scintillation counting
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
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 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 = 111 nM (pChEMBL 6.960000038146973)
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 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 = 327 nM (pChEMBL 6.489999771118164)
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 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 = 1674 nM (pChEMBL 5.78000020980835)
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 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 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.37, ALogP 2.46, HBA 3, HBD 0, PSA 50.27, QED 0.87
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3cccnc3)cc2)c1
InChIKey: YOLKZESUPOQGBJ-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 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 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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.43, ALogP 3.58, HBA 4, HBD 0, PSA 59.5, QED 0.7
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3cc(-c4cccnc4)ccc32)c1
InChIKey: NUNFMWMHFPDDJY-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 = 85 nM (pChEMBL 7.070000171661377)
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 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 = 295 nM (pChEMBL 6.53000020980835)
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 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 = 519 nM (pChEMBL 6.289999961853027)
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 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 = 205 nM (pChEMBL 6.690000057220459)
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 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 = 555 nM (pChEMBL 6.260000228881836)
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 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 = 322 nM (pChEMBL 6.489999771118164)
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 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 = 196 nM (pChEMBL 6.710000038146973)
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 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 = 260 nM (pChEMBL 6.579999923706055)
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 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 = 344 nM (pChEMBL 6.460000038146973)
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 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 = 469 nM (pChEMBL 6.329999923706055)
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 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 = 607 nM (pChEMBL 6.21999979019165)
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 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 = 429 nM (pChEMBL 6.369999885559082)
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 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 = 557 nM (pChEMBL 6.25)
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 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 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 356.47, ALogP 3.95, HBA 4, HBD 0, PSA 50.27, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCc3cc(Cc4ccncc4)ccc32)c1
InChIKey: LSUKHEIKWMOOSK-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 = 5 nM (pChEMBL 8.300000190734863)
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 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.5, ALogP 3.82, HBA 4, HBD 0, PSA 59.5, QED 0.66
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 C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 413.45, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): Cc1nn(CCCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: LDBAVKBZAANCHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL 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 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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 42100 nM (pChEMBL 4.380000114440918)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal poly-His-tagged human MetAP-1 expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
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), Staphylococcus aureus (strain COL)
UniProt: Q5HEN6
Assay: Inhibition of N-terminal poly-His-tagged Staphylococcus aureus COL MetAP expressed in Escherichia coli BL21(DE3) incubated for 30 mins before MGMM substrate addition by fluorescence assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 379.44, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): Cc1nn(CCCC(F)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: NNXVNEVQUIYSKU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.4, ALogP 5.34, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: SCVQQVJDGZGNKY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.49, ALogP 2.54, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): Cc1nn(CCC#N)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: HUPHQPAIUGUHQA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.39, ALogP 3.91, HBA 5, HBD 1, PSA 79.94, QED 0.75
Compound (SMILES): Cc1nn(CC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: YPCPZZOTKIPGMW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 3.62, HBA 5, HBD 2, PSA 76.38, QED 0.66
Compound (SMILES): Cc1nn(CC(F)(F)CCO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: PEKALRYAPXRXBV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): Cc1nn(CCC(C)(F)F)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: AXLNGHICNRTHMP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.42, ALogP 5.04, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): Cc1nn(CCC(F)(F)CO)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2
InChIKey: OGSPIWHEYKHMLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]testosterone from androgen receptor (unknown origin) expressed in 293 cells after 16 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.41, ALogP 4.01, HBA 5, HBD 2, PSA 76.38, QED 0.62
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: DVVVOLSRHWJCHV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Mus musculus
UniProt: Q9DC28
Assay: Inhibition of GST-tagged mouse CK1delta transcription variant 2 mutant expressed in Escherichia coli at 15 degC for 14 hrs using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 36590 nM (pChEMBL 4.440000057220459)
Descriptors: MW 527.39, ALogP 4.74, HBA 8, HBD 3, PSA 127.46, QED 0.32
Compound (SMILES): COc1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: KIXUMWAIYCKDQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using alpha casein substrate by SDS-PAGE based autoradiography
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 347.28, ALogP 3.15, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): COc1cncc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: HXESGMYSKDHCFX-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 348.27, ALogP 2.54, HBA 6, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIKey: BUHKALAIXMRFQQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 348.27, ALogP 2.54, HBA 6, HBD 2, PSA 98.36, QED 0.75
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: SMLSSWCSSCTQSJ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 360.32, ALogP 3.2, HBA 5, HBD 2, PSA 79.48, QED 0.75
Compound (SMILES): CN(C)c1cc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)ccn1
InChIKey: VCOIFZFTTRCGTJ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 361.31, ALogP 2.6, HBA 6, HBD 2, PSA 92.37, QED 0.75
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cccc(OC(F)F)c1
InChIKey: MESYSWLGSUWXIQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.26, ALogP 3.74, HBA 5, HBD 2, PSA 85.47, QED 0.67
Compound (SMILES): COC(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1
InChIKey: ZBTJUODXIFKNPD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.29, ALogP 2.92, HBA 6, HBD 2, PSA 102.54, QED 0.68
Compound (SMILES): O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1cccc(-c2nnn[nH]2)c1
InChIKey: DRZUBQLBUDBSAP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q06486
Assay: Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p53 (1 to 64 residues) by SDS-PAGE based autoradiography
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 385.29, ALogP 2.32, HBA 7, HBD 3, PSA 130.7, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccc(C(F)(F)F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIKey: GUWQZSKMUJFZMM-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transcription variant 2 using GST-tagged mouse p53 (1 to 64 residues) as substrate in presence of radiolabelled-ATP by Cherenkov counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.4, ALogP 5.44, HBA 6, HBD 3, PSA 109, QED 0.31
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CCO
InChIKey: QAVRQLXVMMTXOP-NILLWRJDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 572.8, ALogP 5.26, HBA 5, HBD 1, PSA 33.19, QED 0.54
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MSWAYBGFOQYASG-SXEIMUORSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 602.87, ALogP 5.55, HBA 3, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(CC=C)C[C@H]7CCO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)[C@H](CC)C2)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: IJIRRGHTZSHFPY-SKYHGZCBSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 654.94, ALogP 6.66, HBA 3, HBD 1, PSA 26.71, QED 0.27
Compound (SMILES): CC[C@@H]1CN2CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@@H]8N(CC[C@@]89c8ccccc8N(/C=C(/[C@H]1C[C@H]23)[C@H]54)[C@@H]69)C[C@H]7CC
InChIKey: KBVQIFPNHGTIQV-NILLWRJDSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 556.8, ALogP 6.29, HBA 4, HBD 0, PSA 12.96, QED 0.43
Compound (SMILES): CC[C@@H]1C[N+]2(C)CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@H]1C[C@@H]32)[C@H]54)[C@@H]69.[I-].[I-]
InChIKey: MCBVXLOPMMJBLS-SXEIMUORSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in GH3 cells by Ca2+/Fluo-4 assay
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 586.87, ALogP 6.58, HBA 2, HBD 0, PSA 6.48, QED 0.37
Compound (SMILES): C=CC[N+]12CC[C@@]34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(CC=C)C[C@H]7CC)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)[C@H](CC)C2)[C@H]54)[C@@H]69.[Br-].[Br-]
InChIKey: CHMFXMOIXRFSOW-SKYHGZCBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Displacement of [3H]NMS from pig muscarinic M2 receptor after 120 mins by liquid scintillation counting
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 638.94, ALogP 7.69, HBA 2, HBD 0, PSA 6.48, QED 0.24
Compound (SMILES): COc1cccc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)c1
InChIKey: AARSEFXVCWMMKV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.86, HBA 4, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
InChIKey: CDQRIIUMNLMHRH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 479.51, ALogP 3.34, HBA 7, HBD 3, PSA 130.61, QED 0.34
Compound (SMILES): COc1cccc(CNC(=O)c2nc3scc(CN(C)Cc4ccccc4)c3c(=O)[nH]2)c1
InChIKey: FITQSJBSXMDHOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: GPCRScan assay: inhibition of 5-HT2B
Measurement: Ki = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 448.55, ALogP 3.56, HBA 6, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2cccc(C)c2c1=O
InChIKey: USGTZGHSLBEZMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 444.54, ALogP 2.27, HBA 7, HBD 2, PSA 124.15, QED 0.33
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc(C)cc2c1=O
InChIKey: NYFVHWIDFHODBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.54, ALogP 2.27, HBA 7, HBD 2, PSA 124.15, QED 0.33
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: SOXIKKXMABTAJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 494.6, ALogP 3.13, HBA 7, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): Cc1cccc2c(=O)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: KAZSBNROHFSOEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 208.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 494.6, ALogP 3.13, HBA 7, HBD 2, PSA 124.15, QED 0.3
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=O)c2c1
InChIKey: KOHVUFMOGBQGDW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 510.6, ALogP 2.83, HBA 8, HBD 2, PSA 133.38, QED 0.28
Compound (SMILES): COc1cccc2c(=O)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: BXHGCLVDIZRORX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 208.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.6, ALogP 2.83, HBA 8, HBD 2, PSA 133.38, QED 0.28
Compound (SMILES): C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2ccc([N+](=O)[O-])cc2c1=O
InChIKey: FHYMCTSQBPCJPY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 475.51, ALogP 1.87, HBA 9, HBD 2, PSA 167.29, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccccc2)cc1
InChIKey: HDMFQIWJTOEJRM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 122.9 nM (pChEMBL 6.909999847412109)
Descriptors: MW 525.57, ALogP 2.73, HBA 9, HBD 2, PSA 167.29, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(C(N)=O)n[nH]2)c(C)s1
InChIKey: KLVHCUPVBQYXJT-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Binding affinity to sPLA2X (unknown origin) by NMR spectroscopy based displacement assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 221.28, ALogP 1.85, HBA 3, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): Cc1cccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=S)c12
InChIKey: IIOTYYZQCKWPOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 510.67, ALogP 4.5, HBA 7, HBD 2, PSA 107.08, QED 0.22
Compound (SMILES): Cc1ccc2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n(Cc3ccccc3)c(=S)c2c1
InChIKey: WUJRSTXYAQDCRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 78.26 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.67, ALogP 4.5, HBA 7, HBD 2, PSA 107.08, QED 0.22
Compound (SMILES): Cc1cccc2c(=S)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: KYJFIDGLHCDPJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 114.2 nM (pChEMBL 6.940000057220459)
Descriptors: MW 510.67, ALogP 4.5, HBA 7, HBD 2, PSA 107.08, QED 0.22
Compound (SMILES): COc1cccc2c(=S)n(Cc3ccccc3)c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIKey: SACFDCVMWWTJDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 526.67, ALogP 4.2, HBA 8, HBD 2, PSA 116.31, QED 0.2