Compound Detail

CHEMBL5174210

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4O)n2)ccc1N(C)CCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5174210
Phase	Preclinical
Structure Type	MOL
InChI Key	PGIZGLPYTTWZCW-UGESXGAOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

519.0

MW (Da)

1.90

ALogP

HBA

HBD

121.3

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 9 meas. best 8.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.72	8.72	1.9	1
U-937 CHEMBL612794	IC50	7.82	7.82	15.2	1
BaF3 CHEMBL614524	IC50	7.6	7.075	24.9	4
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	6.37	6.37	424.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	5.86	5.86	1374.0	1
Tyrosine-protein kinase JAK1 CHEMBL2835	IC50	5.54	5.54	2874.0	1

Parameter	Value	Units	Species
AUC	105.3	ng.hr.mL-1	Rattus norvegicus
AUC	279.52	ng.hr.mL-1	Rattus norvegicus
CL	299.15	%	Rattus norvegicus
Cmax	848.55	nM	Rattus norvegicus
Cmax	152.41	nM	Rattus norvegicus
F	12.44	%	Rattus norvegicus
T1/2	0.8	hr	Rattus norvegicus
T1/2	1.02	hr	Rattus norvegicus
T1/2	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	1.9	nM	8.72	Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infecti...	35860875
U-937	IC50	=	15.2	nM	7.82	Antiproliferative activity against human U-937 cells harboring JAK3 M511135 muta...	35860875
BaF3	IC50	=	24.9	nM	7.6	Antiproliferative activity against mouse BaF3 cells harboring JAK3 M5111 mutant ...	35860875
BaF3	IC50	=	101.9	nM	6.99	Antiproliferative activity against mouse BaF3 parent cell measured after 72 hrs ...	35860875
BaF3	IC50	=	132.8	nM	6.88	Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK1 fusion pr...	35860875
BaF3	IC50	=	148.7	nM	6.83	Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK2 fusion pr...	35860875
Non-receptor tyrosine-protein kinase TYK2	IC50	=	424.0	nM	6.37	Inhibition of human TYK2 by FRET assay	35860875
Tyrosine-protein kinase JAK2	IC50	=	1374.0	nM	5.86	Inhibition of GST tagged recombinant human JAK2 expressed in baculovirus infecti...	35860875
Tyrosine-protein kinase JAK1	IC50	=	2874.0	nM	5.54	Inhibition of GST-tagged recombinant human JAK1 (866 to 1154 residues) expressed...	35860875

PubMed	DOI	Target Context	# Activities
35860875	10.1021/acs.jmedchem.2c00922	ADMET	9
35860875	10.1021/acs.jmedchem.2c00922	BaF3	4
35860875	10.1021/acs.jmedchem.2c00922	Tyrosine-protein kinase JAK1	1
35860875	10.1021/acs.jmedchem.2c00922	Tyrosine-protein kinase JAK2	1
35860875	10.1021/acs.jmedchem.2c00922	Tyrosine-protein kinase JAK3	1
35860875	10.1021/acs.jmedchem.2c00922	Non-receptor tyrosine-protein kinase TYK2	1
35860875	10.1021/acs.jmedchem.2c00922	U-937	1

Data from ChEMBL 36 via Core Engine