lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in ovary, OV56,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in ovary, OVCAR-3,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in ovary, OVK18,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in blood, P31/FUJ,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in pancreas, PANC-1,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in prostate, PC3,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in lung, PC-9,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in lung, RERF-LC-Ad2,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in lung, RERF-LC-MS,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in colon, RKO,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in endometrium, RL95-2,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in blood, RPMI-8226,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in bone, Saos-2-EC,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in stomach, SCH,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in lung, SCLC-21H,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in ovary, SiHa,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in bone, SJSA-1,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in breast, SK-BR-3,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in bone, SK-ES-1,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in lung, SK-LU-1,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in skin, SK-MEL-3,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, SK-N-FI,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, SK-N-MC,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, SK-N-SH,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in ovary, SK-OV3,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in stomach, SNU-1,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in stomach, SNU-16,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in stomach, SNU-216,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in ovary, SNU840,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in blood, SU-DHL-5,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, SW-1783,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in colon, SW480,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in colon, SW620,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in colon, SW948,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in breast, T-47D,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in colon, T84,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, T98G,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, U118MG,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, U251MG,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in blood, U-266,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in bone, U2OS,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in brain, U87MG,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in blood, U-937,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (ProQinase broad tumor cell line profiling (CellTiterGlo assay, antiproliferative activity in breast, ZR-75-1,cancer cell line)) EUB0001183a CSNK2A2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (phosphorylation of AKT(S129) in HCT-116 cell line, 24h incubation)) EUB0001183a CSNK2A2
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Phenotypic Cellular interaction: (Immunoblot (phosphorylation of EIF2S2 in FT-U2OS cells, expressing WT CSNK2A1)) EUB0001183a CSNK2A2
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001183a CSNK2A1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB0001183a CSNK2A2
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Affinity Biochemical interaction: (Enzymatic assay (Eurofins at 10 uM ATP)) EUB0001183a CSNK2A1
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Affinity Biochemical interaction: (Enzymatic assay (Eurofins at 10 uM ATP)) EUB0001183a CSNK2A2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001183a STK17A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001183a DYRK2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001183a HIPK1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H422
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001183a HIPK3
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001183a HIPK2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): CCC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C
InChIKey: YKDZIFFKQUNVHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001183a PLK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 3.58, HBA 7, HBD 3, PSA 107.14, QED 0.61
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](NC(=O)[C@@H](N)CC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: AISBTIUEPZHQAN-YFHIRCARSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.57, ALogP 3.71, HBA 3, HBD 3, PSA 92.42, QED 0.68
Compound (SMILES): CSc1c(C#N)c(=O)c2ccc(F)cc2n1-c1c(Cl)cccc1Cl
InChIKey: AWQZXHDLUBADMM-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.24, ALogP 5.03, HBA 4, HBD 0, PSA 45.79, QED 0.59
Compound (SMILES): Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1-c1ccccc1
InChIKey: BGWSCKXNHVXXJI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 384.48, ALogP 4.43, HBA 5, HBD 3, PSA 70.07, QED 0.41
Compound (SMILES): CCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RXBCHBPXBVZVRM-ICWGOCJFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 877.1, ALogP 5.78, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOC[C@H]4C)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: BYYFORUHJRHMMU-MRVPVSSYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 469.35, ALogP 4.42, HBA 6, HBD 3, PSA 107.55, QED 0.52
Compound (SMILES): O=C1NCCOCCc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: XNQNTWIQEWQNCI-GXTWGEPZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 357.41, ALogP 2.48, HBA 6, HBD 3, PSA 101.16, QED 0.67
Compound (SMILES): O=C1NCCCCOc2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: RPVLENIPTKBJSV-QWHCGFSZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.41, ALogP 3.08, HBA 6, HBD 3, PSA 101.16, QED 0.67
Compound (SMILES): COc1cccc(CNc2nc(NC3CCCCC3N)nc3c2ncn3C(C)C)c1O
InChIKey: MWHBWCDATNLYGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 3.42, HBA 9, HBD 4, PSA 123.14, QED 0.45
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(CSc2ccccc2)s1
InChIKey: RQIQTJDHOXMMST-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.49, ALogP 3.5, HBA 8, HBD 1, PSA 80.66, QED 0.68
Compound (SMILES): COc1ccc(C(c2c(-c3ccccc3)n(O)c3ccccc23)N2CCN(C)CC2)cc1
InChIKey: BBAJRFXAJHAPJE-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43521
Assay: Inhibition of Bfl-1/Bim (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.55, ALogP 4.89, HBA 5, HBD 1, PSA 40.87, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RVOIMCKZDXTQOS-NFEJGNADSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1017.37
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1snnc1-c1ccccc1
InChIKey: MRESSJCBOZXVBG-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 411.54, ALogP 4.6, HBA 8, HBD 1, PSA 80.66, QED 0.37
Compound (SMILES): COc1cccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C(C)C)c1O
InChIKey: PQQPHTALYJRLQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using histone as substrate incubated for 30 mins in presence of gamma[33P]ATP by digital imaging analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 425.54, ALogP 3.42, HBA 9, HBD 4, PSA 123.14, QED 0.45
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@@H]2C1
InChIKey: HLRZUCSGYSFJQJ-YJYMSZOUSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.53, ALogP 4.14, HBA 7, HBD 2, PSA 96.61, QED 0.52
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OHCCHLPBPPBDAO-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 550.72, ALogP 4.71, HBA 6, HBD 2, PSA 66.07, QED 0.52
Compound (SMILES): COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
InChIKey: ZABFGDYTNLMKSZ-WPVYDPPMSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction expressed in HEK293 cells incubated for 2 hrs AlphaScreen assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 767.02, ALogP 12.16, HBA 8, HBD 0, PSA 89.52, QED 0.13
Compound (SMILES): O=c1[nH]cc(-c2ccccc2F)c2nccn12
InChIKey: IRWDAQCCSODITK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells using histone H1 as substrate in presence of gamma32P-ATP by scintillation counter analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 229.21, ALogP 1.83, HBA 3, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@H]2C1
InChIKey: HLRZUCSGYSFJQJ-BFUOFWGJSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein-protein interaction at incubated for 25 degC for 60 mins by homogeneous time-resolved fluorescence (HTRF) method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 500.53, ALogP 4.14, HBA 7, HBD 2, PSA 96.61, QED 0.52
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](NC(=O)[C@@H](N)CCC(=O)O)CC[C@]3(C)[C@H]1CC2
InChIKey: XKTOVOSOKVLXCF-BUAISAGTSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of GluN1/GluN2B NMDA receptor (unknown origin) expressed in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.6, ALogP 4.1, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CC(C)n1c(=O)ccc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: DABVJURXDMIZKX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 365.46, ALogP 1.21, HBA 7, HBD 1, PSA 97.19, QED 0.87
Compound (SMILES): Oc1cccc(-n2nc(-c3cc(O)c(O)c(O)c3)c3nc(-c4ccccc4)nnc32)c1
InChIKey: YIPDYOANFJWGEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.39, ALogP 3.37, HBA 9, HBD 4, PSA 137.41, QED 0.33
Compound (SMILES): CN(C)CCNC(=O)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIKey: LCXZICIILKXCSS-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using as PDKtide substrate incubated for 1 hr in presence of ATP by ADP-glo luminescent assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 485.56, ALogP 4.9, HBA 6, HBD 2, PSA 79.38, QED 0.33
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HJEKFRDOAYXXRU-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 4620 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.45, ALogP 3.44, HBA 5, HBD 2, PSA 66.38, QED 0.65
Compound (SMILES): Cc1cn(-c2ccc(Cl)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: YUQSIOIGTXTCOF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 362.84, ALogP 3.28, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(N/N=C(\C)C2Cc3ccccc3OC2=O)nc1C
InChIKey: MVOMBBZOFAYXDV-KEBDBYFISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E1 (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo luminescent Kinase Assay
Measurement: IC50 = 1.693 nM (pChEMBL 8.770000457763672)
Descriptors: MW 373.43, ALogP 3.19, HBA 8, HBD 1, PSA 89.88, QED 0.37
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc(C(F)(F)F)cc2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: OGWKZGFYTVDPTK-ZXVJYWQYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 612.67, ALogP 5.35, HBA 6, HBD 2, PSA 66.07, QED 0.35
Compound (SMILES): Cc1c(-c2nc3cc(CNCCO)c(OCC#N)cc3o2)cccc1-c1ccccc1F
InChIKey: DXVDOQLHOJBECW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 431.47, ALogP 4.59, HBA 6, HBD 2, PSA 91.31, QED 0.4
Compound (SMILES): Cc1cn(-c2cncc(C(F)(F)F)c2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: AQAQROFTSRFYID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of human Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.41, ALogP 3.71, HBA 5, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2c(F)c(F)c(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c(F)c2F)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: MOOZFNQEECYZNB-XDTYJIMESA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 981.06, ALogP 6.31, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)/C=C/C=C/C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UQJDRZDPILIQKR-GDJWDVAGSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 885.08, ALogP 4.94, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIKey: ISNLUZCEVAWEFH-UJXPALLWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 600.76, ALogP 5.54, HBA 7, HBD 2, PSA 66.07, QED 0.29
Compound (SMILES): CCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)NCCCCCCCC
InChIKey: MTKQPBTYQUYUGZ-KSARFYTHSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 901.21, ALogP 7.36, HBA 6, HBD 4, PSA 157.02, QED 0.07
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)O)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: MQGDWMAIORRQQL-PERWYLSZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 678.74, ALogP 2.58, HBA 6, HBD 4, PSA 173.42, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2cn(nn2)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]2Cc3cn(nn3)CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WFGDYAOBCJPUOD-CDGAGUHJSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-catenin/Tcf4 (unknown origin) in human SW480 cells assessed as reduction in cyclin D1 level qRT-PCR analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 3048.56
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)c2ccc3cc(C(=O)N4C[C@@H](C(=O)NCCc5ccc(F)cc5)[C@H](C(=O)NCCc5ccc(F)cc5)C4)ccc3c2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: YZGCKFJSTSZXOC-SGGCHTPCSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 983.08, ALogP 6.21, HBA 6, HBD 4, PSA 157.02, QED 0.08
Compound (SMILES): O=C(NCCc1ccc(F)cc1)[C@@H]1CN(C(=O)C#CC(=O)N2C[C@@H](C(=O)NCCc3ccc(F)cc3)[C@H](C(=O)NCCc3ccc(F)cc3)C2)C[C@H]1C(=O)NCCc1ccc(F)cc1
InChIKey: QLBUPIUADGSPGN-BMGLKWEPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 880.94, ALogP 3.13, HBA 6, HBD 4, PSA 157.02, QED 0.1
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1csc(Nc2ccccc2)n1
InChIKey: CYVGSDYVNUNREA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 4.02, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NCc4cc(=O)c(O)co4)sc3C2)c(Cl)c1Cl
InChIKey: MKUONPTVXORDMA-VIFPVBQESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 469.35, ALogP 3.64, HBA 7, HBD 4, PSA 120.25, QED 0.45
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]2NC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccc(C)cc5)[C@H](C(=O)N[C@@H]5C[C@H]5c5ccc(C)cc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccc(C)cc2)cc1
InChIKey: NYFWTRQQXBAAJL-MPNKUKEUSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 965.21, ALogP 6.99, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): O=C1NCCCNS(=O)(=O)c2cccc(n2)Nc2cc([nH]n2)[C@H]2CC[C@H](C2)O1
InChIKey: NNUKRRWGHBOGCZ-NWDGAFQWSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.47, ALogP 1.59, HBA 7, HBD 4, PSA 138.1, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)CCNC(=O)c4cc(=O)c(O)c[nH]4)sc3C2)c(Cl)c1Cl
InChIKey: ZJOVVADZPGXOGF-JTQLQIEISA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 553.43, ALogP 2.53, HBA 7, HBD 6, PSA 169.07, QED 0.26
Compound (SMILES): CCN1CCN(Cc2cc(Nc3ncc(C(=O)Nc4ccccc4N)s3)nc(C)n2)CC1
InChIKey: JXYHYYBXKLTNGG-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-Abl (unknown origin) incubated for 1 hr by ADP-glo assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 452.59, ALogP 2.96, HBA 9, HBD 3, PSA 112.3, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](C)O)CCC/C=C\CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(c2ccc3ccccc3c2)[C@@H](C)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RZNVRPFTVXTCDL-KBLPGWQZSA-N
Target: JAK1/STAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK/STAT (unknown origin)
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1601.96