lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCCC2)C2CC2)C1=O
InChIKey: HLRWFQSMFDJFQQ-QXMDYEBFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF2 Assay): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1×PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione-S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag™-TrxA-6×His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture, and then incubated at room temperature for 60 min. 10 uL of detection buffer consisting of SA-XLent, anti-GST cryptate antibody and KF was added to GST-hMDM2, biotinylated-p53 and compound reaction and left at room temperature to reach equilibrium for >4 hrs. The final concentration of DMSO in the reaction was 2%. Time-resolved fluorescence readings were measured on a microplate multilabel reader. Percentage of inhibition was calculated relative to nutlin-3. All assay conditions remained the same as described above, with the exception of the following changes in reagent concentrations: 0.2 nM GST-hMDM2 (1-188), 0.5 nM biotinylated-p53 (1-83), 0.18 nM SA-XLent, and 100 mM KF.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 607.6, ALogP 6.13, HBA 4, HBD 1, PSA 94.99, QED 0.37
Compound (SMILES): CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: RXLUSIRPKRSPGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 431.94, ALogP 5.39, HBA 4, HBD 0, PSA 46.61, QED 0.42
Compound (SMILES): O=C(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: FCLHHKLNBKMBPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 833.8, ALogP 9.75, HBA 8, HBD 0, PSA 93.22, QED 0.08
Compound (SMILES): O=C(CCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZNZYEIAZHCDSRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 847.83, ALogP 10.14, HBA 8, HBD 0, PSA 93.22, QED 0.07
Compound (SMILES): O=C(CCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ODDQSYJSQXYQTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 861.85, ALogP 10.53, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SXLLFTLZFDWMJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 875.88, ALogP 10.92, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DPDUJCCKQWFBBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 889.91, ALogP 11.31, HBA 8, HBD 0, PSA 93.22, QED 0.05
Compound (SMILES): O=C(CCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VQMDEMJGEQRPDH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 903.93, ALogP 11.7, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZYNARRKYWSBPBI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 917.96, ALogP 12.09, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: JBVFOIKUFJIXQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 946.02, ALogP 12.87, HBA 8, HBD 0, PSA 93.22, QED 0.04
Compound (SMILES): O=C(CCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KHEBQTBTKXEQAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 974.07, ALogP 13.65, HBA 8, HBD 0, PSA 93.22, QED 0.03
Compound (SMILES): O=C(CCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: APANCCIVVADHPY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1002.12
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SFQRCRYSIPJHQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1030.18
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZUOIZLRETXHGDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1058.23
Compound (SMILES): O=C(CCCCCCCCCCCCCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: SGHVFQQOVSYPTO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1086.29
Compound (SMILES): Cc1ccc(C(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: VONCVEKPHABPGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 494.01, ALogP 6.6, HBA 4, HBD 0, PSA 46.61, QED 0.26
Compound (SMILES): CC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQMKFVKNNDMGTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.91, ALogP 5, HBA 4, HBD 0, PSA 46.61, QED 0.47
Compound (SMILES): O=C(CCN1CCN(CCC(=O)OC2(c3ccc(Cl)cc3)CCN(CCCC(=O)c3ccc(F)cc3)CC2)CC1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: BXOPFJXHIDYFEL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 945.98, ALogP 9.36, HBA 10, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): CN(CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1)CCN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: YFXWJWJZNPPTDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 947.99, ALogP 9.61, HBA 10, HBD 0, PSA 99.7, QED 0.05
Compound (SMILES): CN(C)CCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: KNNFNZWUUKLWQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 475, ALogP 4.93, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): O=C(CCc1cn(CCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: WUVVNDIQBGLCOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1108.17
Compound (SMILES): O=C(CCc1cn(CCCCCCCCCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: ZJQBHEYWXVCZGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1136.23
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: PPVWOMBOQZECHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1156.17
Compound (SMILES): O=C(CCc1cn(CCOCCOCCOCCOCCn2cc(CCC(=O)OC3(c4ccc(Cl)cc4)CCN(CCCC(=O)c4ccc(F)cc4)CC3)nn2)nn1)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: VCSXUTPJFQYQHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1200.22
Compound (SMILES): O=C(CCC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: CPIWUAZRERXKBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2short receptor stably expressed in CHO cell membranes by competitive binding assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 389.85, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Nc1ncc(-c2ccncc2)c(-c2ccccc2)n1
InChIKey: KIVNGPGQJSPRQE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 1 hr by beta scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 248.29, ALogP 2.79, HBA 4, HBD 1, PSA 64.69, QED 0.76
Compound (SMILES): CO[C@H]1CC=C2CCN(C)[C@H]2C1
InChIKey: AXZSAKUZOYELBQ-UWVGGRQHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 167.25, ALogP 1.43, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): CO[C@H]1C=CC2=CCN(C)[C@H]2C1
InChIKey: AQNSDLTWMQUQMA-UWVGGRQHSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR transfected in HEK293 cells by FLIPR membrane potential blue (FMP) assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 165.24, ALogP 1.2, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN1CC[C@@H]2CC[C@H](OCc3ccccc3)C[C@@H]21
InChIKey: XJBIRLCXDMVDOD-JYJNAYRXSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR transfected in HEK293 cells after 4 hrs by scintillation count analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 245.37, ALogP 3.08, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)C1.Cl
InChIKey: XRZFLAAYSALYSY-DWAQFSJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 458.65, ALogP 3.49, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1.Cl
InChIKey: BZTKLUREFVVCRK-SLQRLHQASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 457.66, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H]2CNC[C@H](C(=O)NC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: VKUDTVHFNVOHTR-PKTZIBPZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.6, ALogP 3.16, HBA 4, HBD 3, PSA 87.3, QED 0.5
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCC(C)C)C2)C2CC2)c2ccccc21
InChIKey: FMABHJCUGJUNBE-LEWJYISDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.64, ALogP 3.17, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)NCCC(C)C)C2)C2CC2)c2ccccc21
InChIKey: IFZQRFCQFJAXPF-FCHUYYIVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched RE(EDANS)IHPFHLVIHTK(Dabcyl)R substrate by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 482.67, ALogP 3.56, HBA 5, HBD 2, PSA 75.6, QED 0.45
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@@H](CO)CC(C)C)C2)C2CC2)c2ccccc21
InChIKey: WYBYIBFXOQXYOK-WMTXJRDZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 512.7, ALogP 2.92, HBA 6, HBD 3, PSA 95.83, QED 0.36
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@H](CCO)c3ccccc3)C2)C2CC2)c2ccccc21
InChIKey: LVNFXHICSIKQME-BOCWGRARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.71, ALogP 3.63, HBA 6, HBD 3, PSA 95.83, QED 0.28
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)Nc3c(C)cccc3OC)C2)C2CC2)c2ccccc21
InChIKey: NBJBSJRWWBHWEO-XZOQPEGZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 532.69, ALogP 4.35, HBA 6, HBD 2, PSA 84.83, QED 0.36
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cc2F)C2CC2)C1.Cl
InChIKey: XTYMTNNYOPCGBO-BAUONJEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.76, ALogP 4.65, HBA 6, HBD 2, PSA 89.13, QED 0.28
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc3c(cc2F)OC(C)(C)C(=O)N3CCCOC)C2CC2)C1.Cl
InChIKey: CYRSCKNACAJLQZ-SLQRLHQASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 604.76, ALogP 3.65, HBA 7, HBD 2, PSA 109.44, QED 0.31
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCCCOC)c(C(C)C)cn2)C2CC2)C1.Cl
InChIKey: JOGWFPYLSMZBOS-BAUONJEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 546.75, ALogP 3.91, HBA 7, HBD 2, PSA 102.02, QED 0.3
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)c(OCCCOC)n2)C2CC2)C1.Cl
InChIKey: CQTOMNYDGWOFLN-BAUONJEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 546.75, ALogP 3.91, HBA 7, HBD 2, PSA 102.02, QED 0.3
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1.Cl
InChIKey: VLEZFDHZVCOWDP-HWAJWLCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 488.67, ALogP 3.5, HBA 6, HBD 2, PSA 92.79, QED 0.47
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)C1.Cl
InChIKey: PHIBGHLWVMQSFV-DWAQFSJKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 488.67, ALogP 3.33, HBA 6, HBD 2, PSA 92.79, QED 0.44
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)[C@@H]1O.Cl
InChIKey: WSYNFZDUWGUSKW-VCSFTATKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 504.67, ALogP 2.47, HBA 7, HBD 3, PSA 113.02, QED 0.4
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O.Cl
InChIKey: QEJZENBAWOONFA-DUQSSFPHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 504.67, ALogP 2.3, HBA 7, HBD 3, PSA 113.02, QED 0.38
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O.Cl
InChIKey: WQLNHJRRCBZDSG-SRSVMTQJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of human plasma using Ac- IHPFHL-VIHNK-(DY-505-X5)-COOH substrate by fluorimetric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O
InChIKey: YOVGCKBDPOHLAV-CNIHBODFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: FRET Assay: Inhibition activity of renin using FRET assay.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.65, ALogP 2.46, HBA 6, HBD 3, PSA 103.79, QED 0.46
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5)cccn34)CC2)cc1
InChIKey: ULRAWWVMQFIUCW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 361.83, ALogP 5.25, HBA 4, HBD 0, PSA 39.42, QED 0.5
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5Cl)cccn34)CC2)cc1
InChIKey: PNVISBSJOVSMIK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.28, ALogP 5.91, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5cccc(Cl)c5)cccn34)CC2)cc1
InChIKey: MWCQWYCYOKYQII-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.28, ALogP 5.91, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Clc1ccc(Oc2cccn3c(C4(c5ccc(Cl)cc5)CC4)nnc23)cc1
InChIKey: MBDMAPPPOSTTSN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.28, ALogP 5.91, HBA 4, HBD 0, PSA 39.42, QED 0.43
Compound (SMILES): Fc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: OUNKWLWWQCCPIP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.82, ALogP 5.39, HBA 4, HBD 0, PSA 39.42, QED 0.48
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5N5CCOCC5)cccn34)CC2)cc1
InChIKey: UUKVPGQBLMJINN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 446.94, ALogP 5.09, HBA 6, HBD 0, PSA 51.89, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: OBPRFPBKSUICFQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 445.83, ALogP 6.15, HBA 5, HBD 0, PSA 48.65, QED 0.37
Compound (SMILES): Oc1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: MVSGEHDEGWQBQJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 377.83, ALogP 4.96, HBA 5, HBD 1, PSA 59.65, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: RULTVKUCIIFLBJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 439.92, ALogP 4.66, HBA 6, HBD 0, PSA 73.56, QED 0.45
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccccc5-c5ccccc5)cccn34)CC2)cc1
InChIKey: PVWQXJAEVDVYLP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 437.93, ALogP 6.92, HBA 4, HBD 0, PSA 39.42, QED 0.3
Compound (SMILES): Clc1ccc(C2(c3nnc4c(Oc5ccc6ccccc6c5)cccn34)CC2)cc1
InChIKey: BFSXCXZPOKQITB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.89, ALogP 6.41, HBA 4, HBD 0, PSA 39.42, QED 0.34
Compound (SMILES): Cc1ncccc1Oc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: ODDIZXNBPIGTFD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 376.85, ALogP 4.96, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OC5CCCCC5)cccn34)CC2)cc1
InChIKey: TWPRIJGADLWQSF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.88, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OC5CCOCC5)cccn34)CC2)cc1
InChIKey: ZTWRRZZEACRUHL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 369.85, ALogP 4.02, HBA 5, HBD 0, PSA 48.65, QED 0.7
Compound (SMILES): Clc1ccc(C2(c3nnc4c(OC5CCC5)cccn34)CC2)cc1
InChIKey: YWLUWYWAKSCCPD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 339.83, ALogP 4.39, HBA 4, HBD 0, PSA 39.42, QED 0.71
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CCC5)cccn34)CC2)cc1
InChIKey: UTNGGQLDLOPGEY-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 323.83, ALogP 4.73, HBA 3, HBD 0, PSA 30.19, QED 0.7
Compound (SMILES): Clc1ccc(C2(c3nnc4c(C5CC5)cccn34)CC2)cc1
InChIKey: DSIKPABWAOKGSR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 309.8, ALogP 4.34, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): CC(C)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: TVFMGTKSNWTWKN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 311.82, ALogP 4.59, HBA 3, HBD 0, PSA 30.19, QED 0.71
Compound (SMILES): Cc1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12
InChIKey: CMPKUQJCGVJOQI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 283.76, ALogP 3.77, HBA 3, HBD 0, PSA 30.19, QED 0.72
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(C4C(=O)Nc5ccc(Cl)cc54)CC3)c2c1
InChIKey: QRHUUTCZBOIWPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 452.94, ALogP 3.51, HBA 6, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C(F)(F)F)ccc5[nH]4)CC3)c2c1
InChIKey: WFBIDTFPRPTEMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.48, ALogP 4.18, HBA 6, HBD 1, PSA 76.04, QED 0.47
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: QPIAIQHJZYBDGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 3.34, HBA 7, HBD 1, PSA 99.83, QED 0.51
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCN(c4nc5cc(C#N)c(C)cc5[nH]4)CC3)c2c1
InChIKey: SNLIVOYLVZGJOY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.51, ALogP 2.28, HBA 8, HBD 1, PSA 103.07, QED 0.5
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4c[nH]c5ccc(C#N)cc45)CC3)c2c1
InChIKey: GGGLLOKMKRUHMK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 427.51, ALogP 3.64, HBA 6, HBD 1, PSA 86.94, QED 0.53
Compound (SMILES): COc1cnc2ccc(=O)n(CCN3CCC(c4c[nH]c5cc(C(F)(F)F)ccc45)CC3)c2c1
InChIKey: TXKFDKQHGFEJRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 470.5, ALogP 4.78, HBA 5, HBD 1, PSA 63.15, QED 0.46
Compound (SMILES): O=C1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)N1
InChIKey: WKZHACDRBVVYQG-HZFUHODCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 610.67, ALogP 0.6, HBA 6, HBD 7, PSA 181.52, QED 0.17
Compound (SMILES): CC(=O)N[C@H](Cc1c(C)[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DIZHOMBRKQIQQB-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 0.85, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc(C)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: KODQIOQEFNNHNQ-FCHUYYIVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.54, ALogP 0.85, HBA 4, HBD 5, PSA 146.18, QED 0.3
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: DXGRBXFKKUZQPR-LEWJYISDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 528.41, ALogP 1.31, HBA 4, HBD 5, PSA 146.18, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: BAUDSBYBQBRGQC-VQTJNVASSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 528.41, ALogP 1.31, HBA 4, HBD 5, PSA 146.18, QED 0.27
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: SHFAKZMOIMNIRI-LEWJYISDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 494.51, ALogP 0.45, HBA 6, HBD 5, PSA 189.32, QED 0.19
Compound (SMILES): CC(=O)N[C@H](Cc1c(C)[nH]c2c(Br)cccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
InChIKey: QGCSAWSXJZZUJR-LEWJYISDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 542.43, ALogP 1.62, HBA 4, HBD 5, PSA 146.18, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2c(/C=N/NC(=O)CSc3nc4ccccc4s3)c(O)ccc12
InChIKey: CWUYDFJEXQJSSB-ZVBGSRNCSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha ligand binding domain (unknown origin) expressed in human HEK293T cells by SPR assay
Measurement: Kd = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.49, ALogP 3.66, HBA 8, HBD 2, PSA 104.79, QED 0.22
Compound (SMILES): CC(C(=O)NCc1ccc(C(F)(F)F)nc1-c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: DBVDMBHCMBBPSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhibition of 45 degC heat-induced channel activation by FLIPR assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 513.49, ALogP 4.84, HBA 4, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2nc3ccccc3cc21
InChIKey: GPWJHAOLOAZQJW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 8.54 nM (pChEMBL 8.069999694824219)
Descriptors: MW 429.48, ALogP 6.04, HBA 6, HBD 0, PSA 65.72, QED 0.34
Compound (SMILES): Cn1cc(-c2ccc(Oc3nccnc3-c3ccncc3)cc2)c2ncccc21
InChIKey: SWHQBIRUZBZCMN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 379.42, ALogP 4.88, HBA 6, HBD 0, PSA 65.72, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncccc21
InChIKey: PXEFANVMGUOBFR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.44, ALogP 5.49, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cc1cnc2c(-c3ccc(Oc4ncccc4-c4ccncc4)cc3)cn(C)c2c1
InChIKey: ZKAOWWYCRZPHRZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 392.46, ALogP 5.8, HBA 5, HBD 0, PSA 52.83, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc(Oc3ncccc3-c3ccncc3)cc2)c2ncc(Cl)cc21
InChIKey: DSAXKNCBRVJKHC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant GST-tagged PDE10A using [3H]-cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.88, ALogP 6.14, HBA 5, HBD 0, PSA 52.83, QED 0.36
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
InChIKey: YNNPNQRIGVPPSM-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 513.62, ALogP 5.59, HBA 7, HBD 1, PSA 97.31, QED 0.36
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N(C)C)cc3)nc2Oc2c(F)cccc21
InChIKey: VGLQBWHHRNPDPV-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 212.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 475.52, ALogP 4.52, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NAYFBOYXQBLIBL-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence polarization assay
Measurement: Ki = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 501.56, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): CC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: QGCIAWJCSRYRFH-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.56, ALogP 4.29, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: ACSBHYLTZNDEKW-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 545.61, ALogP 4.92, HBA 6, HBD 1, PSA 97.83, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: MVTHLHJGOVYPPH-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 543.6, ALogP 4.68, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CC(C)(C(=O)NC(=O)C1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LWRWYSAITIWFEP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 557.62, ALogP 5.07, HBA 6, HBD 1, PSA 97.83, QED 0.47
Compound (SMILES): CN(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: RXCJCSJXYPPRFI-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 546.6, ALogP 4.42, HBA 6, HBD 1, PSA 101.07, QED 0.52
Compound (SMILES): CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: NPOGEJLUGFZKIX-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 532.57, ALogP 4.08, HBA 6, HBD 2, PSA 109.86, QED 0.52
Compound (SMILES): CCNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: IBQBUMWHRZHHHX-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 546.6, ALogP 4.47, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CC(C)(C(=O)NC(=O)NC1CCC1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: XHVQOZQOCIBHKR-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 572.64, ALogP 5, HBA 6, HBD 2, PSA 109.86, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
InChIKey: KSINXTGJLYCZIP-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 243.6 nM (pChEMBL 6.610000133514404)
Descriptors: MW 638.7, ALogP 5.66, HBA 7, HBD 2, PSA 119.09, QED 0.27
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: LPVOSIGKKGTQCK-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 518.55, ALogP 3.82, HBA 6, HBD 2, PSA 123.85, QED 0.54
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: DYJSODVHTVCXIA-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 559.62, ALogP 5.11, HBA 8, HBD 1, PSA 106.54, QED 0.36
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc21
InChIKey: QKTUOSGGPMYODZ-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 500.56, ALogP 3.68, HBA 6, HBD 2, PSA 123.85, QED 0.56
Compound (SMILES): CC(C)(C(=O)NC(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21
InChIKey: KVBSKVDOWUOCJZ-QFIPXVFZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells assessed as AP-1 transrepression by luciferase reporter gene assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.55, ALogP 4.58, HBA 5, HBD 2, PSA 114.62, QED 0.54