Compound Detail

CHEMBL5076189

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CCc1cc(O)c(F)cc1-c1cc(N[C@H]2C[C@H]3CC[C@@H](C2)N3)c2nc(N)ncc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5076189
Phase	Preclinical
Structure Type	MOL
InChI Key	OOSFLRHKSBTYIX-FVQHAEBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

3.98

ALogP

HBA

HBD

96.1

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.7	9.7	0.2	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	9.5	9.5	0.3	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.2	9.2	0.6	1
JAK1/JAK2/TYK2 CHEMBL3301390	IC50	7.9	7.9	12.6	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.7	7.7	19.9	1
JAK3/JAK1 CHEMBL3038491	IC50	7.4	7.4	39.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.9	6.9	125.9	1
Aurora kinase B CHEMBL2185	IC50	5.2	5.2	6309.6	1

Parameter	Value	Units	Species
T1/2	0.06833	hr	Homo sapiens
T1/2	1.9	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	0.1995	nM	9.7	Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce...	34928601
Tyrosine-protein kinase JAK1	IC50	=	0.3162	nM	9.5	Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect ce...	34928601
Tyrosine-protein kinase JAK2	IC50	=	0.631	nM	9.2	Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed...	34928601
JAK1/JAK2/TYK2	IC50	=	12.59	nM	7.9	Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 in...	34928601
Non-receptor tyrosine-protein kinase TYK2	IC50	=	19.95	nM	7.7	Inhibition of human TYK2 (888 to 1178 residues) expressed in insect cells using ...	34928601
JAK3/JAK1	IC50	=	39.81	nM	7.4	Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ...	34928601
Vascular endothelial growth factor receptor 2	IC50	=	125.89	nM	6.9	Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK...	34928601
Aurora kinase B	IC50	=	6309.57	nM	5.2	Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FA...	34928601

PubMed	DOI	Target Context	# Activities
34928601	10.1021/acs.jmedchem.1c01765	ADMET	2
34928601	10.1021/acs.jmedchem.1c01765	Aurora kinase B	1
34928601	10.1021/acs.jmedchem.1c01765	Tyrosine-protein kinase JAK1	1
34928601	10.1021/acs.jmedchem.1c01765	Tyrosine-protein kinase JAK2	1
34928601	10.1021/acs.jmedchem.1c01765	Tyrosine-protein kinase JAK3	1
34928601	10.1021/acs.jmedchem.1c01765	Non-receptor tyrosine-protein kinase TYK2	1
34928601	10.1021/acs.jmedchem.1c01765	Vascular endothelial growth factor receptor 2	1
34928601	10.1021/acs.jmedchem.1c01765	JAK3/JAK1	1
34928601	10.1021/acs.jmedchem.1c01765	JAK1/JAK2/TYK2	1

Data from ChEMBL 36 via Core Engine