lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccn3)C[C@H]1CCc1cc(O)ccc12
InChIKey: FFQOXLXOLKJRFG-XUFNMVPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 353.46, ALogP 3.43, HBA 4, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3nccs3)C[C@H]1CCc1cc(O)ccc12
InChIKey: JJKRJVYCNAXILF-LMFCIFFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 359.49, ALogP 3.49, HBA 5, HBD 3, PSA 73.58, QED 0.77
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1CC(=O)c1cc(O)ccc12
InChIKey: WJONSVSPXOEVBZ-HKDUHGGJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 72.5 nM (pChEMBL 7.139999866485596)
Descriptors: MW 366.46, ALogP 3.68, HBA 4, HBD 3, PSA 77.76, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=Cc1cc(O)ccc12
InChIKey: IRIIUDZNMALVTI-RLLPEYFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 350.46, ALogP 4.12, HBA 3, HBD 3, PSA 60.69, QED 0.76
Compound (SMILES): CC[C@@]12C[C@@](C)(O)[C@](O)(c3ccccc3)C[C@H]1C=C(C)c1cc(O)ccc12
InChIKey: SYEXEROQLLTYNG-RKNIQEAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 364.49, ALogP 4.51, HBA 3, HBD 3, PSA 60.69, QED 0.73
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(c4cc(F)ccc4Cl)CCC3)C(F)(F)F)cc12
InChIKey: PDEYZVGOCYDQJF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human whole blood assessed as repression of IL-1-induced TNF-alpha production after 4 hrs by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.86, ALogP 5.03, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
InChIKey: AOZPVMOOEJAZGK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1.393 nM (pChEMBL 8.859999656677246)
Descriptors: MW 552.6, ALogP 5.69, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIKey: LUGQBJDYUPNAQQ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Noncompetitive inhibition of P300 (unknown origin) using biotinylated H3 as substrate after 15 mins by double reciprocal plot analysis
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 440.5, ALogP 4.58, HBA 4, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)cc2)CC1
InChIKey: BMFODXAZKLMRNP-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 2409 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.49, ALogP 4.12, HBA 5, HBD 2, PSA 60.08, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5cnccc45)ncn3)cc2)CC1
InChIKey: MGLSXXJUCASPKK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: GZCPTOJBBPEFMY-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 34125 nM (pChEMBL 4.46999979019165)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: OEMURATYWKELKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 14060 nM (pChEMBL 4.849999904632568)
Descriptors: MW 443.51, ALogP 3.44, HBA 7, HBD 2, PSA 99.27, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1
InChIKey: FAJUKMUPSMAZEK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 14789 nM (pChEMBL 4.829999923706055)
Descriptors: MW 457.54, ALogP 3.45, HBA 8, HBD 1, PSA 88.41, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: KSIRCFGDZWDBAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.51, ALogP 3.44, HBA 7, HBD 2, PSA 99.27, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: CFPNWWZAVOZYGZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.53, ALogP 3.53, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnc(C)cc23)n1
InChIKey: MHAJGINRQAEMIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 10476 nM (pChEMBL 4.980000019073486)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3c(C)nccc23)n1
InChIKey: JUSBGYZKUCMHQQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3c(C)nccc23)n1
InChIKey: DSAZIMVNBOYSQB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 443.56, ALogP 3.84, HBA 8, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: FTZQWKAIKYEWPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human wild-type TTK (514 to 795) expressed in insect sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.51, ALogP 4.25, HBA 7, HBD 2, PSA 88.19, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5cnccc45)n3)cc2)CC1
InChIKey: DUQLWBPQEZFAKS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.92, ALogP 4.17, HBA 6, HBD 2, PSA 72.97, QED 0.52
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: XPBRJXPIAAHIDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 45885 nM (pChEMBL 4.340000152587891)
Descriptors: MW 383.46, ALogP 4.36, HBA 4, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: QEASAEABBPXQEO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.4, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)n2)c2ccncc21
InChIKey: UTJIEBWCJRJUNS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 364.43, ALogP 3.1, HBA 6, HBD 0, PSA 77.74, QED 0.56
Compound (SMILES): Cc1nccc2c(-c3ccnc(-c4ccc(S(C)(=O)=O)cc4)n3)c[nH]c12
InChIKey: WDJPGJTYVFXRTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 364.43, ALogP 3.4, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): C(=C/c1nccc(-c2c[nH]c3cnccc23)n1)\c1ccccc1
InChIKey: SSUYSUSCBUXMBR-VOTSOKGWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.35, ALogP 4.19, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: VAXXXDBEUYQWBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1
InChIKey: CZCUSHJQJWKYTD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.37, ALogP 3.85, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): c1cc2c(-c3ccnc4[nH]ccc34)c[nH]c2cn1
InChIKey: OAAPSDVPLURZJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant Dyrk1B (unknown origin) using FITC-Asp-His-Thr-Gly-Phe-Leu-Thr-Glu-Tyr-Val-Ala-Thr-Arg-NH2 as substrate after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: OWFBVOZEDYNUHD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 402.43, ALogP 2.63, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: DXQQRCJKVWAXDC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: OWQKMRGNWMLNGW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells which express the human NK3 receptor. The membranes were incubated with 5 nM 3H-SB222200_(ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 Mm/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of the compounds of the invention. The amount of tritiated SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.44, ALogP 3.66, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: WFIHYEXJMCZGEB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells which express the human NK3 receptor. The membranes were incubated with 5 nM 3H-SB222200_(ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 Mm/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of the compounds of the invention. The amount of tritiated SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.43, ALogP 3.8, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: ZQPUWOPXXQYLPZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells which express the human NK3 receptor. The membranes were incubated with 5 nM 3H-SB222200_(ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 Mm/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of the compounds of the invention. The amount of tritiated SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 387.47, ALogP 3.72, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: JAGQWANPYNJYDI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells which express the human NK3 receptor. The membranes were incubated with 5 nM 3H-SB222200_(ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 Mm/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of the compounds of the invention. The amount of tritiated SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 405.85, ALogP 3.04, HBA 6, HBD 1, PSA 92.59, QED 0.57
Compound (SMILES): C[C@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: LOZJQVNFZDFQIJ-LBPRGKRZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells which express the human NK3 receptor. The membranes were incubated with 5 nM 3H-SB222200_(ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 Mm/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of the compounds of the invention. The amount of tritiated SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 337.36, ALogP 2.7, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: LOZJQVNFZDFQIJ-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: 3H-SB222200 Binding Competition Assay with Human NK-3 Receptor: The ability of the compounds of the invention to inhibit the binding of the NK-3 receptor selective antagonist SB222200 was assessed by an in vitro radioligand binding assay. Membranes were prepared from Chinese hamster ovary recombinant cells which express the human NK3 receptor. The membranes were incubated with 5 nM 3H-SB222200_(ARC) in a HEPES 25 mM/NaCl 0.1M/CaCl2 1 mM/MgCl2 5 Mm/BSA 0.5%/Saponin 10 μg/ml buffer at pH 7.4 and various concentrations of the compounds of the invention. The amount of tritiated SB222200 bound to the receptor was determined after filtration by the quantification of membrane associated radioactivity using the TopCount-NXT reader (Packard). Competition curves were obtained for compounds of the invention and the concentrations of compounds which displaced 50% of bound radioligand (IC50) were determined and then apparent inhibition constant Ki values were calculated by the following equation: Ki=IC50/(1+[L]/KD) where [L] is the concentration of free radioligand and KD is its dissociation constant at the receptor, derived from saturation binding experiments (Cheng and Prusoff, 1973).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 337.36, ALogP 2.7, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UQPULIPFKDYVSO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2cccc(C(F)(F)F)n2)C1
InChIKey: YEIDLEQRGTVNQJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)cs1
InChIKey: WXTKQYNUESPTFK-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: FONDHAXAYFJYSI-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 419.49, ALogP 4.42, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: QJNHNXFWOFSZPP-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.52, ALogP 4.59, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: VWHSUJREXZPXOB-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: ZSIQAOCNFRWDNJ-OAHLLOKOSA-N
Target: NK-3 receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q2WGM0
Assay: Displacement of [3H]-SB222200 from monkey NK3R after 90 mins by scintillation counting analysis
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.6, ALogP 6.29, HBA 7, HBD 0, PSA 63.91, QED 0.28
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)cs1
InChIKey: SSHIUOSPXKCYNW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.52, ALogP 4.09, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: OTGOCKFNIHTQCV-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.52, ALogP 5.37, HBA 7, HBD 0, PSA 63.91, QED 0.4
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: RMYVKGFVSAOUKW-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 449.61, ALogP 5.47, HBA 7, HBD 0, PSA 63.91, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1
InChIKey: GYGRAOHPQAELJF-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 433.54, ALogP 5, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): Cc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: WZHKQWSHHGMARO-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: MPIGZKVWBCATSN-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 406.47, ALogP 3.58, HBA 8, HBD 0, PSA 89.94, QED 0.52
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: DHRKQJQSMYHSPN-GFCCVEGCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.54, ALogP 4.05, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: VYSGWFCGFKTGQC-WCWDXBQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(F)cc1
InChIKey: IAEJLUQBMQLFKX-WCWDXBQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 377.46, ALogP 5.24, HBA 3, HBD 2, PSA 55.48, QED 0.55
Compound (SMILES): CCC(CC)=C(c1ccc(O)cc1)c1ccc(OCCN)cc1
InChIKey: TUAAQIOXIVOMEY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 311.43, ALogP 4.35, HBA 3, HBD 2, PSA 55.48, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: IJDOWHOPKTVVQU-WCWDXBQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 358.49, ALogP 4.98, HBA 3, HBD 2, PSA 61.27, QED 0.46
Compound (SMILES): CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: HCWBEBHDRQKDTP-WCWDXBQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 374.48, ALogP 4.68, HBA 4, HBD 3, PSA 81.5, QED 0.41
Compound (SMILES): NCCOc1ccc(/C(=C/c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: VYRYZZVHMBHTRR-CJLVFECKSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 331.42, ALogP 4.32, HBA 3, HBD 2, PSA 55.48, QED 0.66
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: UFUKKOVHONBWKK-HAVVHWLPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 345.44, ALogP 4.71, HBA 3, HBD 2, PSA 55.48, QED 0.64
Compound (SMILES): NCCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SFJFIRAZZLSDLG-WCWDXBQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 393.91, ALogP 5.32, HBA 3, HBD 2, PSA 55.48, QED 0.4
Compound (SMILES): CCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: XNGMUTOMPNQBLW-OCOZRVBESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 373.5, ALogP 5.49, HBA 3, HBD 2, PSA 55.48, QED 0.51
Compound (SMILES): NCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: GIFUFGZIZISZHX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 407.51, ALogP 5.74, HBA 3, HBD 2, PSA 55.48, QED 0.38
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2cncn2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: BRWXOOIUQMUMHI-OCOZRVBESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C(/Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YDYQORQPBJHCOL-IZHYLOQSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YDYQORQPBJHCOL-OCOZRVBESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C2\CCc3ccccc32)c2ccc(O)cc2)cc1
InChIKey: BPDCIVIJDYKPRW-WCWDXBQESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.45, ALogP 4.64, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCCN)cc1)c1ccccc1
InChIKey: XRAVWADHQWKRJC-OCOZRVBESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 373.5, ALogP 5.49, HBA 3, HBD 2, PSA 55.48, QED 0.41
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccccc1
InChIKey: NSKWBORNQLSSGY-IZHYLOQSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 357.5, ALogP 5.65, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccc(O)cc1
InChIKey: UWOPVWPBQVKOIN-IZHYLOQSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERbeta receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 373.5, ALogP 5.36, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): O=C(CC1(N2CCOCC2)CCCCC1)Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WRAAWGXBFIGQKT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 503.65, ALogP 4.43, HBA 6, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WROHCHCGJIWAPG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 503.65, ALogP 3.83, HBA 6, HBD 2, PSA 82.72, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCCC5)cc34)cc2)CC1
InChIKey: AMISYPQMTJLNGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.7, ALogP 6.43, HBA 5, HBD 2, PSA 70.25, QED 0.3
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: CQOOBCLBMYGVDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 509.65, ALogP 6.01, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: KTPMQAQBFZCIRN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.65, ALogP 5.76, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CC5)cc34)cc2)CC1
InChIKey: GXKIHPXGVQZMIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.58, ALogP 4.51, HBA 5, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc1)C2
InChIKey: IYBGHBZUXSMOKI-FCEYLIBWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 506.65, ALogP 6.12, HBA 4, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(O[C@H]4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1
InChIKey: XTULNCWAJUYUIA-PNTNLKMUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.66, ALogP 5.67, HBA 5, HBD 2, PSA 100.21, QED 0.27
Compound (SMILES): O=C(N[C@@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BTOOTBGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1)c1ccccc1Cl
InChIKey: KFENBNGSHOHELN-BSYJTBJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 515.06, ALogP 6.38, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: PMDUMOUXISSZED-BTOOTBGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 479.58, ALogP 4.87, HBA 5, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-KBSXYSMTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: JQONSQMAQRQLRF-NZAOONQGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.64, ALogP 5.65, HBA 5, HBD 2, PSA 83.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-BOSRLCDASA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: DUKJABPGWUISRC-SBZVUBOMSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 493.61, ALogP 5, HBA 5, HBD 3, PSA 94.14, QED 0.35
Compound (SMILES): O=C(N[C@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-WBXFWKJNSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: VTWYCQYMWJLMTC-AKOVUPKNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.67, ALogP 5.78, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](c1ncccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: UVHDAKLRGJSVKQ-MOMDTQCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 522.65, ALogP 5.17, HBA 6, HBD 3, PSA 107.03, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-MOMDTQCHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): CC(C)C[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1)c1ccccn1
InChIKey: XRBFZYFJBUZBIE-NDIVSWGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.14, QED 0.3
Compound (SMILES): O=C(N[C@H](CC1CC1)c1ccccn1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5CC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: GJGMLBSXNZXSBX-NDIVSWGXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 507.64, ALogP 5.39, HBA 5, HBD 3, PSA 94.14, QED 0.31
Compound (SMILES): O=C(N[C@@H](c1ccccn1)C1CCCC1)c1ccc2[nH]nc(-c3ccc(N4[C@H]5COC[C@H]4CC(O)C5)cc3)c2c1
InChIKey: TWPZRFZCHZSVKG-XQOXSZQVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 537.66, ALogP 5.01, HBA 6, HBD 3, PSA 103.37, QED 0.32
Compound (SMILES): CC(C)CNc1nc(-c2cccc3ncccc23)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
InChIKey: MDYKTGNHXNTATG-UHFFFAOYSA-N
Target: Macrophage-expressed gene 1 protein (SINGLE PROTEIN), Mus musculus
UniProt: A1L314
Assay: Inhibition of mouse MPS1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.58, ALogP 5.57, HBA 6, HBD 2, PSA 84.21, QED 0.32