lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)cc1
InChIKey: MKBWAOCGFREQKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Activity Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 323.35, ALogP 3.11, HBA 5, HBD 1, PSA 77.24, QED 0.75
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of CSNK2A2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 278.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in stable HEK cell membranes by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-PYNGZGNASA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1002.66
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CSNK1A1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-PYNGZGNASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1002.66
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Inhibition of HIPK3 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 131.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3b (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by ADP-Glo assay
Measurement: IC50 = 332.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 717.5 nM (pChEMBL 6.139999866485596)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from 5HT1A receptor (unknown origin) expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKB (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of HASPIN (unknown origin) by ADP-Glo assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from 5HT1A receptor (unknown origin) expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: Inhibition of TAOK1 (unknown origin) by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1
InChIKey: UVSNDTNJIHHUPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from 5HT1A receptor (unknown origin) expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 2, PSA 55.81, QED 0.69
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3b (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD08
Assay: Inhibition of ERK8 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) in absence of NADPH
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKB (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) preincubated for 30 mins in presence of NADPH
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Testis-specific serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PF2
Assay: Inhibition of TSSK2 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cyclin-C/Cyclin-dependent kinase 19 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of CDK19/Cyclin-C (unknown origin) in presence of [gamma33P]ATP by radiometric method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1
InChIKey: NNQHKTWARZSGTQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 388.46, ALogP 3.61, HBA 8, HBD 2, PSA 96.68, QED 0.48
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2
InChIKey: FSBMCTDYWXIBLM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 14.11 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.14, ALogP 3.23, HBA 4, HBD 1, PSA 33.09, QED 0.78
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1
InChIKey: QTTGVGLTCILDCA-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 459.58, ALogP 4.5, HBA 9, HBD 3, PSA 108.71, QED 0.34
Compound (SMILES): CC1CCCCN1C/C=C/C(=O)N1CCCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: QOSRLQUTKKYXOX-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR phosphorylation in EGF-stimulated human KB cells preincubated for 1 hr followed by EGF stimulation measured after 6 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.01, ALogP 5.71, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): Cc1c(Cc2ccc(NC(=O)Nc3ccc(F)cc3)nc2)c(=O)oc2cc(O)c(C(C)(C)C)cc12
InChIKey: CGWIFJJKTNDTOT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human K562 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 475.52, ALogP 5.87, HBA 5, HBD 3, PSA 104.46, QED 0.32
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](c2ccccc2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: CSETXDZLMRQNSX-NKXOHJQVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of constitutive proteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 678.83, ALogP 5.35, HBA 6, HBD 3, PSA 165.66, QED 0.08
Compound (SMILES): C[C@@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
InChIKey: GMFSKAXYGCVANE-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 430.42, ALogP 4.03, HBA 6, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(C)cc2)n1
InChIKey: DQEQZTQRLIKKCB-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 64.75 nM (pChEMBL 7.190000057220459)
Descriptors: MW 379.47, ALogP 2.72, HBA 9, HBD 0, PSA 93.17, QED 0.29
Compound (SMILES): C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)c2cnsn2)cc1
InChIKey: QIXGWAGREYCNSE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as inhibition of LPS and ATP-induced IL-1beta production pre-stimulated with LPS for 4.5 hrs before compound addition with ATP for 30 mins by ELISA
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 533.08, ALogP 3.78, HBA 7, HBD 1, PSA 101.49, QED 0.36
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(-c3cc4n(n3)CCC(=O)N4)ccc2n1
InChIKey: CECIVSLVPOCOEX-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.47, ALogP 5.34, HBA 6, HBD 2, PSA 84.73, QED 0.42
Compound (SMILES): Cc1ccccc1S(=O)(=O)NNC(=O)c1ccccc1F
InChIKey: ZNWQQJQDOUSWHH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 308.33, ALogP 1.76, HBA 3, HBD 2, PSA 75.27, QED 0.85
Compound (SMILES): O=C(NCCc1ccc2c(c1)[C@@H]1C[C@H](N2)[C@H](O)CO1)C(=O)NC1CCCC1
InChIKey: TWJNDXFEOOUBGG-KSZLIROESA-N
Target: Peptidyl-prolyl cis-trans isomerase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08752
Assay: Displacement of fluorescein labelled cyclosporine A derivative from human recombinant CypD (30 to 207 residues) expressed in Escherichia coli cells incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 373.45, ALogP 1.02, HBA 5, HBD 4, PSA 99.69, QED 0.59
Compound (SMILES): CCOC(=O)CN(CC(=O)OCC)C(=O)CN1C(=O)/C(=C\c2ccc3c(c2)Sc2ccccc2N3C)SC1=S
InChIKey: ROIRNZGUYPHTLL-LPYMAVHISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta 1 to 42 (unknown origin) in PBS buffer at pH 7.4 assessed as binding constant by fluorescence based assay
Measurement: Kd = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 585.73, ALogP 4.08, HBA 10, HBD 0, PSA 96.46, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccccc1O
InChIKey: CZBCTVRFGLSTDF-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 366.4, ALogP 4, HBA 5, HBD 2, PSA 92.43, QED 0.57
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)NCc4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: BBGUOTHUKQSSGG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of recombinant human His6-tagged TS using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 417.43, ALogP 2.05, HBA 5, HBD 5, PSA 153.96, QED 0.32
Compound (SMILES): NC(=S)NNc1ncnc2c1cnn2-c1ccc(Cl)cc1
InChIKey: DSHQBZKBVCOCJM-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli using L-arginine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.78, ALogP 1.63, HBA 6, HBD 3, PSA 93.68, QED 0.5
Compound (SMILES): Cc1cc(N2CC(c3n[nH]c(=S)o3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: UDYCPRDAOLRKNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.44, ALogP 1.52, HBA 6, HBD 2, PSA 122.29, QED 0.79
Compound (SMILES): CCNC1CN(c2cc(CC)nc(N)n2)C1
InChIKey: RPRRUAKCLADQLW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human H3R expressed in HEK293T cells incubated for 2 hrs by microbeta scintillation counting analysis
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 221.31, ALogP 0.42, HBA 5, HBD 2, PSA 67.07, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: RGYZMHKJTLMCDY-UNVCSADESA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 610.8, ALogP 4.07, HBA 6, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): CC(C)[C@H]1C(C)OC(=O)N1c1ccnc(N[C@@H](C)c2ncn3c2CCc2cc(C(F)(F)F)ccc2-3)n1
InChIKey: STHOKSLCQDWOPQ-YRZCMAPVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human C-terminal His8-tagged IDH1 R132H mutant expressed in Escherichia coli BL21 assessed as reduction in NADPH consumption using alpha-ketoglutarate as substrate preincubated for 60 mins followed by substrate addition measured for 60 mins in presence of NADPH by diaphorase/resazurin-based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 500.53, ALogP 5.32, HBA 7, HBD 1, PSA 85.17, QED 0.51
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)C3CC3)cc3c2CCCN3)c1C
InChIKey: ZFBYGTWJSGKGRT-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 321.42, ALogP 4.07, HBA 3, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC#CC#CCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: HCUHYKVCPNKVNN-SQIWNDBBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat spleen membranes after 60 mins by scintillation counting method
Measurement: Ki = 24644 nM (pChEMBL 4.610000133514404)
Descriptors: MW 271.4, ALogP 3.46, HBA 1, HBD 1, PSA 29.1, QED 0.31
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: UAJAPWHTZWZLBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 410.32, ALogP 5.08, HBA 3, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): CC(C)c1nn(-c2ccc(C(N)=O)c(N[C@H]3CC[C@H](O)CC3)c2)c2cccc(-c3cnc4ccccc4c3)c12
InChIKey: IMWOPWTYPKQKDQ-HCGLCNNCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of biotin-labeled geldanamycin from His-tagged HSP90alpha NTD (unknown origin) preincubated for 2 hrs followed by biotin-labeled geldanamycin addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.65, ALogP 6.18, HBA 6, HBD 3, PSA 106.06, QED 0.25
Compound (SMILES): O=C(O[C@@H]1OC[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2ccc(O)c(O)c2O)[C@H]1OC(=O)c1ccc(O)c(O)c1O)c1ccc(O)c(O)c1O
InChIKey: GTMXROBUKMAWHP-TXFPOCFASA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF488-labelled PA binding to AF546- labelled GST-tagged CMG2 R40C/C178A double mutant (unknown origin) expressed in Escherichia coli BL21 DE3 measured after 4 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 758.55, ALogP 1.34, HBA 21, HBD 12, PSA 357.19, QED 0.07
Compound (SMILES): Cc1cc(-c2cnn3c(NCCN4CCOCC4)cc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: AKGWVDBXMHMMSD-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated for 5 mins before ATP addition by indirect ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 512.61, ALogP 4.13, HBA 8, HBD 2, PSA 93.02, QED 0.35
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(-c3cn[nH]c3)cc2n1
InChIKey: MTOXIGVDKCMGPO-NSHDSACASA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.38, ALogP 1.83, HBA 6, HBD 3, PSA 91.41, QED 0.68
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)C1CCC(F)(F)CC1
InChIKey: BBYFCKZHLMMOBN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 318.37, ALogP 4.03, HBA 3, HBD 1, PSA 38.05, QED 0.93
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(F)c3)cc2-c2cc3cnccc3s2)n1
InChIKey: CFWOZFHCMFJOJU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-tagged ALK5 expressed in Sf9 insect cells using casein as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.58, ALogP 6.11, HBA 6, HBD 1, PSA 55.63, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(NC(=O)c3cccc4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ZZVIASMIOWABNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (695 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate after 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 33.31 nM (pChEMBL 7.480000019073486)
Descriptors: MW 537.62, ALogP 4.51, HBA 8, HBD 3, PSA 111.72, QED 0.28
Compound (SMILES): NC(=S)c1cccc(-c2c[nH]c3cc4cc[nH]c4cc23)c1
InChIKey: ITYKHKNOXYRDIX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 291.38, ALogP 3.95, HBA 1, HBD 3, PSA 57.6, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N[C@@H]2CCN(c3nncs3)C2)s1
InChIKey: SLPHVCUAPIHSTH-GFCCVEGCSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 387.49, ALogP 2.26, HBA 9, HBD 2, PSA 95.93, QED 0.67
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3cc4c(cc3s1)OCO4)CCN(C(C)C)C2
InChIKey: ODHQTZNKNCODSI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 415.54, ALogP 4.48, HBA 7, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@H](C)O)cc1
InChIKey: QJTBJHOQMPDSSA-ACNJIEPASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 604.77, ALogP 3.63, HBA 8, HBD 3, PSA 134.63, QED 0.3
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2O)o1
InChIKey: AIZDMNXVBHPQFL-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 417.46, ALogP 2.5, HBA 6, HBD 4, PSA 132.11, QED 0.14
Compound (SMILES): Oc1cccc(-c2cnc3cnc(-c4ccccc4)cn23)c1
InChIKey: VFOMPMMNRZWIOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 6546 nM (pChEMBL 5.179999828338623)
Descriptors: MW 287.32, ALogP 3.77, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): COC(C)c1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: XIGHCNBVWDIZBS-DPXQIYNJSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 404.41, ALogP -2.04, HBA 12, HBD 4, PSA 197.93, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3c[nH]nc3C)cc1OCCN(C)C)CO2
InChIKey: JEZPZXAMLGEGDI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.54, ALogP 3.52, HBA 6, HBD 2, PSA 88.71, QED 0.55
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(N3CCc4ccccc43)CC2)CC1
InChIKey: FALYKCYWERAVPH-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP expressed in CHO cell membrane incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 326.53, ALogP 4.73, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): COc1cc(-c2cnc3cnc(-c4cccc(NS(C)(=O)=O)c4)cn23)cc(OC)c1OC
InChIKey: NZWVFVHOZQGOGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 2796 nM (pChEMBL 5.550000190734863)
Descriptors: MW 454.51, ALogP 3.46, HBA 8, HBD 1, PSA 104.05, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(CC(N)=O)cc4)nc32)c1
InChIKey: RXJKLEMMSUOSDJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 2958 nM (pChEMBL 5.53000020980835)
Descriptors: MW 441.45, ALogP 2.07, HBA 8, HBD 3, PSA 144.89, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1SCCN(C)C
InChIKey: VYNJKVHOQOWERV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.64, ALogP 5.17, HBA 8, HBD 2, PSA 84.31, QED 0.23
Compound (SMILES): Cc1c(Cl)cc(C(C)Nc2ncnc3[nH]cnc23)c(-c2cccc(F)c2)c1-c1cnn(C)c1
InChIKey: HCLROUKZVUKABY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 461.93, ALogP 5.69, HBA 6, HBD 2, PSA 84.31, QED 0.35