lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)cs2)s1
InChIKey: VNXLMJGQXWEBFC-NWDGAFQWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 3.02, HBA 6, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)cs2)s1
InChIKey: ALKUEFQXLXYBPP-NWDGAFQWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 334.47, ALogP 3.16, HBA 6, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CC3)c(C)s2)s1
InChIKey: LTGSMINAMWCXSG-QWHCGFSZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 348.5, ALogP 3.32, HBA 6, HBD 2, PSA 66.91, QED 0.84
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NCC3CCOCC3)c(C)s2)s1
InChIKey: AIFVXIXIFFPIJT-LSDHHAIUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory Activity Assay: The MAO-A inhibitory activity evaluation described below followed the protocol of MAO-Glo (registered trademark) Assay of Promega KK.A test compound dissolved in DMSO was added to a reaction solution (100 mM HEPES (pH 7.5), 5% glycerol) containing MAO-A enzyme (Sigma-Aldrich Co. LLC.), and the mixture was reacted at room temperature for 15 min. MAO substrate (Promega KK) was added to start the reaction. After reaction at room temperature for 60 min, Luciferine detection reagent (Promega KK) was added to terminate the reaction. After reaction at room temperature for 20 min with stirring, the luminescence was measured by Envision (PerkinElmer). The MAO-A inhibitory rate (%) of the test compound was calculated by the following formula.inhibitory rate (%)=(1-(test compound count-blank)/(control-blank))x100The count of the MAO-A enzyme reaction mixture under compound non-addition conditions is indicated as control, and the count under compound non-addition and MAO-A enzyme non-addition conditions is indicated as blank. A concentration necessary for achieving 50% inhibitory rate was taken as IC50 value.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.55, ALogP 3.34, HBA 7, HBD 2, PSA 76.14, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)c2cc([C@@H]3C[C@H]3NC3CCC3)c(C)s2)s1
InChIKey: OLFKCXUDGUAIFH-QWHCGFSZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.5, ALogP 3.47, HBA 6, HBD 2, PSA 66.91, QED 0.87
Compound (SMILES): Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NCC1CC1
InChIKey: MHNJQJNNLQVXCH-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.46, ALogP 2.9, HBA 5, HBD 2, PSA 58.95, QED 0.86
Compound (SMILES): Cc1sc(C(=O)Nc2cnn(C)c2)cc1[C@@H]1C[C@H]1NC1CCC1
InChIKey: FNFVTNNWNCYKMO-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged human LSD1 (172 to 833 residues) expressed in Escherichia coli C43(DE3) pLysS using biotinylated histone H3 mono methylated K4 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by time-resolved fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 330.46, ALogP 3.04, HBA 5, HBD 2, PSA 58.95, QED 0.89
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: FZEMCLIWPIMPQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.56, ALogP 5.06, HBA 5, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): CCn1c(OCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: NOQXGINUCHHZNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.49, ALogP 4.35, HBA 5, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: CIMGXRUSOPOFMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.52, ALogP 4.9, HBA 4, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CCn1c(C(C)CC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: XGFXJNFHRPTVAR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 424.55, ALogP 5.47, HBA 4, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): CCn1c(CC(C)C(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: PWSUZERNRREPSY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.55, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CCn1c(C(O)CC(=O)Nc2cccc3ccccc23)nnc1C1Cc2ccccc2C1
InChIKey: PAQMKTSQYBYEJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.52, ALogP 4.4, HBA 5, HBD 2, PSA 80.04, QED 0.48
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1C1CCCCC1
InChIKey: RWFNZWUOJSDHGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.5, ALogP 5.07, HBA 4, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CC1CCCCC1
InChIKey: SKBYTIIASSTFHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.53, ALogP 5.15, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC1CCCCC1
InChIKey: SZWIGRNIVUKPOZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.56, ALogP 5.54, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)C
InChIKey: SFLSFBBZAKRQJA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.49, ALogP 4.61, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC(C)(C)C
InChIKey: QYTORUPBBBFZKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 378.52, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCc1ccccc1
InChIKey: QZKLCAKSRDREOS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.51, ALogP 4.81, HBA 4, HBD 1, PSA 59.81, QED 0.46
Compound (SMILES): CCn1c(CCC(=O)Nc2cccc(Cl)c2C)nnc1CCC1CCCCC1
InChIKey: WSGYCZCOEBMEQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 402.97, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.65
Compound (SMILES): CCn1c(CCC(=O)Nc2ccc(C)cc2C)nnc1CCC1CCCCC1
InChIKey: JSSSSJQKWYAZCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.55, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCn1c(CCC(=O)Nc2cc(C)cc(C)c2)nnc1CCC1CCCCC1
InChIKey: FHHJPIKZKMBVNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 382.55, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2)c(C)c1
InChIKey: TZXJSLWEEWUXGL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 394.56, ALogP 5.31, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CCC2)c(C)c1
InChIKey: MWJNLALSLLUFEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.59, ALogP 5.7, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCC3CCCCC3)n2C2CC2(F)F)c(C)c1
InChIKey: LQYFWDFUXRXPEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 430.54, ALogP 5.56, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCC(C)CCc1nnc(CCC(=O)Nc2ccc(C)cc2C)n1C1CC1
InChIKey: UTGGRCANPVTWAT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 368.53, ALogP 4.78, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCCC(C)C)n2C2CC2)c(C)c1
InChIKey: MOJJWCCZEAQHHZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 368.53, ALogP 4.78, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(CCCC(C)(C)C)n2C2CC2)c(C)c1
InChIKey: NEOYDWPIRVPYKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.55, ALogP 5.17, HBA 4, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(-c3ccc(CC(C)C)cc3)n2C2CC2)c(C)c1
InChIKey: ZZTUGIVZKAXQBI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.57, ALogP 5.67, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc(-c3cc(CC(C)C)on3)n2C2CC2)c(C)c1
InChIKey: YQFIICDJTARFQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 407.52, ALogP 4.65, HBA 6, HBD 1, PSA 85.84, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc([C@H]3C[C@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: QXVCIRQISSQIGQ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 394.56, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)CCc2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: QXVCIRQISSQIGQ-KDURUIRLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 394.56, ALogP 5.34, HBA 4, HBD 1, PSA 59.81, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2CN(C)CC[C@@H]2c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: SCOBGZSQIQVPNC-DVKRWUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.67, ALogP 5.44, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C[C@@H](O)C[C@@H]2c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)c(C)c1
InChIKey: SEBPCLRPUYJGQT-HUMDQVGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 450.63, ALogP 5.26, HBA 5, HBD 2, PSA 80.04, QED 0.6
Compound (SMILES): CC(=O)N1C[C@H](C(=O)Nc2ccc(C)cc2C)[C@@H](c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C1
InChIKey: NRAQMBSBKYAKMR-DVKRWUGUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgamma ligand binding domain (Serine 253 to Lysine 518 residues) expressed in CHOK1 cells incubated for 2 days by Gal4 luciferase reporter gene assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 477.65, ALogP 4.97, HBA 5, HBD 1, PSA 80.12, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1
InChIKey: IBGXNNAJYUSZHN-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 371.44, ALogP 4.64, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2Cc2ccccc2)cc1
InChIKey: ULBLKFJJAZHJBO-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 385.46, ALogP 4.64, HBA 3, HBD 2, PSA 60.77, QED 0.63
Compound (SMILES): O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: BPWUWLGUMVLXFF-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.43, ALogP 5.54, HBA 4, HBD 2, PSA 70, QED 0.49
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1
InChIKey: PRJBEVDNTURUGU-YHEXHBFFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 351.45, ALogP 4.09, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@@H]1c1ccc(/C=C/C(=O)O)cc1
InChIKey: PRJBEVDNTURUGU-FNNZQJQASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.45, ALogP 4.09, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: WIYPHWOCUFWQTJ-ZWPAVUJESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 365.47, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.78
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: WHZIOQODOSOYPX-DGIIRHPGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current by plate-based planar patch clamp system
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.47, ALogP 4.48, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: BEIOELRESMYFNS-ZUNOJEGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 379.5, ALogP 4.66, HBA 3, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: ZQKFNPVWSXKPCE-QMZDIEEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 379.5, ALogP 4.87, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): Cc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIKey: GXHVLFQIBPXKMS-ZWPAVUJESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 365.47, ALogP 4.4, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): Cc1cc2c(cc1O)CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIKey: GPXQLFBYCIDAAI-MFJULSPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 365.47, ALogP 4.4, HBA 3, HBD 2, PSA 60.77, QED 0.77
Compound (SMILES): CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccccc2C[C@H]1C
InChIKey: MGDZEIOULYKLRY-BPOCNNFQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 349.47, ALogP 4.78, HBA 2, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C)N(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIKey: CPGZFHDAEOPUMA-ZUNOJEGASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.5, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC[C@H](C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: VBVXGJFZNBCFBY-AQWNMNPJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 395.5, ALogP 4.11, HBA 4, HBD 2, PSA 70, QED 0.69
Compound (SMILES): COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C
InChIKey: CTQOZEIGTIPVLX-BWGWWIJQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 431.48, ALogP 4.39, HBA 4, HBD 2, PSA 70, QED 0.64
Compound (SMILES): C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2C[C@H]1C
InChIKey: OKWJLRRHPCPWQK-UZMCWQSLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 383.46, ALogP 4.43, HBA 3, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C
InChIKey: VODMTYYFRNWSLU-MUUYEXFJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 419.44, ALogP 4.71, HBA 3, HBD 2, PSA 60.77, QED 0.67
Compound (SMILES): C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: RWZQPEHTNFUUCO-DDRJXTRQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 419.44, ALogP 4.85, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1
InChIKey: XETBWCKAIKSPRI-RECSBXTASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 469.46, ALogP 5.93, HBA 4, HBD 2, PSA 70, QED 0.45
Compound (SMILES): CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
InChIKey: WJYQOLKLEKGEFE-GPVJQRHHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 415.48, ALogP 5.15, HBA 3, HBD 2, PSA 60.77, QED 0.66
Compound (SMILES): COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
InChIKey: RHULNOGMDMVIAT-MMYVYCHFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 445.51, ALogP 4.78, HBA 4, HBD 2, PSA 70, QED 0.6
Compound (SMILES): C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: FIYWXNXIHPKVDH-DGIIRHPGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 397.49, ALogP 4.82, HBA 3, HBD 2, PSA 60.77, QED 0.69
Compound (SMILES): C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C
InChIKey: MPTANJOCHVNPOF-YSABXFCNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 433.47, ALogP 5.1, HBA 3, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): CC(C)(F)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: OHSCUTYWMSNDLH-JNKLARPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.49, ALogP 4.96, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): CC(C)CN1CCc2cc(O)ccc2[C@]1(C)c1ccc(/C=C/C(=O)O)cc1
InChIKey: WIYPHWOCUFWQTJ-VMMLISQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF7 cells incubated for 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 365.47, ALogP 4.27, HBA 3, HBD 2, PSA 60.77, QED 0.78
Compound (SMILES): CC(C)CN1[C@@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C
InChIKey: ZQKFNPVWSXKPCE-LZMFZKJZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from GST-tagged recombinant human ERalpha LBD after 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.5, ALogP 4.87, HBA 3, HBD 2, PSA 60.77, QED 0.73
Compound (SMILES): COc1cccc(C2CCN(c3ccc(-c4cn[nH]c4)cc3)C2=O)c1
InChIKey: XMMVGDBBDROGRJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assays: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH (SEQ ID NO: 1)). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.39, ALogP 3.61, HBA 3, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CCl
InChIKey: VTXBAJGBSLUGMQ-RXHFISHZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 655.14, ALogP 4.65, HBA 10, HBD 1, PSA 134.66, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CBr
InChIKey: ILLSAHQCNSMMHE-RXHFISHZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 699.59, ALogP 4.8, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C
InChIKey: UZAJTDNSSDOGDB-WDXZRLHGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 634.72, ALogP 4.82, HBA 10, HBD 1, PSA 134.66, QED 0.24
Compound (SMILES): CCCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C
InChIKey: FFDNJNBAQAJOKU-GZNIRRJRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 648.75, ALogP 5.21, HBA 10, HBD 1, PSA 134.66, QED 0.22
Compound (SMILES): CCC(C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C
InChIKey: BRHBMLPFMZSJCP-TXEWFBPVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 662.78, ALogP 5.46, HBA 10, HBD 1, PSA 134.66, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)C1CC1
InChIKey: ZEPCRJITEPXKQF-QZBIVJFASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 646.73, ALogP 4.82, HBA 10, HBD 1, PSA 134.66, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
InChIKey: IJJJDTLKUNGMEC-JGEUIKFMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 682.77, ALogP 5.72, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1cccnc1
InChIKey: AFILIHBHKOYKSE-FVNVILKRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 683.75, ALogP 5.12, HBA 11, HBD 1, PSA 147.55, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1cnccn1
InChIKey: QGJPUCPFJPXNIT-FFLGCKOCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 684.74, ALogP 4.51, HBA 12, HBD 1, PSA 160.44, QED 0.2
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)N(C)C
InChIKey: GCZLBJILCPAPPZ-XNGAMSIXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 649.74, ALogP 4.56, HBA 10, HBD 1, PSA 137.9, QED 0.26
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OS(C)(=O)=O
InChIKey: ZROPMYMQHUXTFW-KOCFDHICSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 656.75, ALogP 3.84, HBA 11, HBD 1, PSA 151.73, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)O[C@@H]3[C@H]4[C@H](OC(=O)/C=C/c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@]1(C)[C@]32OC4(C)C
InChIKey: GMJSISPYRQRTPK-ZGIPRAPUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 560.64, ALogP 4.9, HBA 8, HBD 0, PSA 97.36, QED 0.28
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(OC(C)=O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: BDUSQYLYRJPYDF-XZCUPBEOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 662.73, ALogP 5, HBA 11, HBD 0, PSA 140.73, QED 0.21
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1ccccc1
InChIKey: IJJJDTLKUNGMEC-WBFCPKGUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 682.77, ALogP 5.72, HBA 10, HBD 1, PSA 134.66, QED 0.18
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C\c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)c1cnccn1
InChIKey: QGJPUCPFJPXNIT-OZOVEVILSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 684.74, ALogP 4.51, HBA 12, HBD 1, PSA 160.44, QED 0.2
Compound (SMILES): COC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C
InChIKey: GHIZWADWHGKWPY-RGANUYOGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 692.76, ALogP 4.36, HBA 12, HBD 1, PSA 160.96, QED 0.21
Compound (SMILES): CCOC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C
InChIKey: IIHUILQRZKSFEP-KTOAIMNJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 706.78, ALogP 4.75, HBA 12, HBD 1, PSA 160.96, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CCC(=O)N(C(=O)NC1CCCCC1)C1CCCCC1
InChIKey: OXMIYBNMPCJXDU-HBIUNGFKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 885.06, ALogP 7.39, HBA 12, HBD 2, PSA 184.07, QED 0.12
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CCC(=O)OC1CCCCC1O
InChIKey: AZDCGCCRQQHLKY-ULVBSSPBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 776.88, ALogP 5.04, HBA 13, HBD 2, PSA 181.19, QED 0.18
Compound (SMILES): COC(=O)CCCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C
InChIKey: LZONKFAGVBHYRZ-FBEFIHGQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 706.78, ALogP 4.75, HBA 12, HBD 1, PSA 160.96, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(OC(=O)CNCC(C)C)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: WSBDWFLNRWLXNZ-BCJKPQACSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 733.86, ALogP 5.23, HBA 12, HBD 1, PSA 152.76, QED 0.17
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(OC(=O)CN2CCOCC2)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(C)=O
InChIKey: QPIYZWBEAYTXHR-LVJFDZMASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 747.84, ALogP 4.31, HBA 13, HBD 0, PSA 153.2, QED 0.19
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@@]23OC(C)(C)[C@@H](C2=O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@]13C
InChIKey: HPPLAVZBBZVZSJ-QKFHXSMYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 576.64, ALogP 4.07, HBA 9, HBD 1, PSA 125.43, QED 0.31
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(Cl)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3Cl
InChIKey: RJMQFJLCVAAIFH-ZGIPRAPUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 615.55, ALogP 6.35, HBA 7, HBD 0, PSA 88.13, QED 0.16
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)CCc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O
InChIKey: GUIUFUVMAQRFIC-DDIQCEKASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 580.67, ALogP 3.78, HBA 9, HBD 2, PSA 128.59, QED 0.37
Compound (SMILES): CC(=O)O[C@H]1CC[C@@H](C)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)CCc4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3O
InChIKey: GDHDXUQQQXWEBU-HROQKLMGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 564.68, ALogP 4.66, HBA 8, HBD 1, PSA 108.36, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1CC[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@H](OC(=O)/C=C/c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@]12C)[C@H]3OC(=O)CCC(=O)OCCO
InChIKey: LUOOIWQLNRFIAS-LWMIJRMNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH/3T3 cells assessed as inhibition of daunomycin efflux incubated for 30 mins by flow cytometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 722.78, ALogP 3.72, HBA 13, HBD 2, PSA 181.19, QED 0.18
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)ncnc12
InChIKey: KJLHEVSAJFFFGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 344.42, ALogP 4.15, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CSc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: WNAJERRQHPZRPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 390.52, ALogP 4.87, HBA 6, HBD 2, PSA 79.38, QED 0.36
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(S(C)(=O)=O)nc12
InChIKey: ILSISQSFRSPFJR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.51, ALogP 3.55, HBA 7, HBD 2, PSA 113.52, QED 0.46
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCCO)nc12
InChIKey: GVIGDUKISNSSHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 403.49, ALogP 3.55, HBA 7, HBD 4, PSA 111.64, QED 0.36
Compound (SMILES): CC(O)CNc1nc(NCc2ccc(-c3ccccn3)cc2)c2[nH]nc(C(C)C)c2n1
InChIKey: BEMMPKXTCFGEAN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 417.52, ALogP 3.94, HBA 7, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(C)(C)O)nc12
InChIKey: BSQNZDHZPYKQMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 431.54, ALogP 4.33, HBA 7, HBD 4, PSA 111.64, QED 0.33