Compound Detail

CHEMBL5075556

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CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCCCN(C)C)ncc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5075556
Phase	Preclinical
Structure Type	MOL
InChI Key	XUZGLJHOFPPBEF-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.6

MW (Da)

4.64

ALogP

HBA

HBD

93.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 9.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	9.3	9.3	0.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	9.3	9.3	0.5	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	9.2	9.2	0.6	1
JAK1/JAK2/TYK2 CHEMBL3301390	IC50	7.7	7.7	19.9	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	7.7	7.7	19.9	1
JAK3/JAK1 CHEMBL3038491	IC50	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.0	7.0	100.0	1
Aurora kinase B CHEMBL2185	IC50	5.8	5.8	1584.9	1

Parameter	Value	Units	Species
CL	4.4	mL.min-1.g-1	Mus musculus
CL	2.6	mL.min-1.g-1	Homo sapiens
CL	43.0	mL.min-1.g-1	Mus musculus
CL	17.0	mL.min-1.g-1	Homo sapiens
CL	106.0	mL.min-1.kg-1	Mus musculus
CL	800000.0	mL.min-1.kg-1	Mus musculus
T1/2	4.283	hr	Homo sapiens
T1/2	4.283	hr	Homo sapiens
T1/2	1.9	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	IC50	=	0.5012	nM	9.3	Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed...	34928601
Tyrosine-protein kinase JAK3	IC50	=	0.5012	nM	9.3	Inhibition of GST-fused human JAK3 (810 to 1100 residues) expressed in insect ce...	34928601
Tyrosine-protein kinase JAK1	IC50	=	0.631	nM	9.2	Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect ce...	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
JAK1/JAK2/TYK2	IC50	=	19.95	nM	7.7	Inhibition of JAK1/JAK2/TYK1 in human lung fibroblast cells assessed as IL-13 in...	34928601
JAK3/JAK1	IC50	=	63.1	nM	7.2	Inhibition of JAK1/JAK3 signalling in human PBMC assessed as inhibition of IL-2 ...	34928601
Vascular endothelial growth factor receptor 2	IC50	=	100.0	nM	7.0	Inhibition of human GST/6His-tagged VEGFR2 using Biotin-aminohexyl-EEEEYFELVAKKK...	34928601
Aurora kinase B	IC50	=	1584.89	nM	5.8	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	14
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	No relevant target	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