Compound Detail

CHEMBL5186937

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5186937
Phase	Preclinical
Structure Type	MOL
InChI Key	CDJLVRCEERISBL-WMMXXEOUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

561.1

MW (Da)

3.33

ALogP

HBA

HBD

110.3

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	8.89	8.89	1.3	1
U-937 CHEMBL612794	IC50	7.36	7.36	44.0	1
BaF3 CHEMBL614524	IC50	6.78	6.6725	165.6	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	1.3	nM	8.89	Inhibition of GST tagged recombinant human JAK3 expressed in baculovirus infecti...	35860875
U-937	IC50	=	44.0	nM	7.36	Antiproliferative activity against human U-937 cells harboring JAK3 M511135 muta...	35860875
BaF3	IC50	=	165.6	nM	6.78	Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK2 fusion pr...	35860875
BaF3	IC50	=	179.3	nM	6.75	Antiproliferative activity against mouse BaF3 cells harboring JAK3 M5111 mutant ...	35860875
BaF3	IC50	=	205.2	nM	6.69	Antiproliferative activity against mouse BaF3 parent cell measured after 72 hrs ...	35860875
BaF3	IC50	=	335.7	nM	6.47	Antiproliferative activity against mouse BaF3 cells harboring TEL-JAK1 fusion pr...	35860875

PubMed	DOI	Target Context	# Activities
35860875	10.1021/acs.jmedchem.2c00922	BaF3	4
35860875	10.1021/acs.jmedchem.2c00922	Tyrosine-protein kinase JAK3	1
35860875	10.1021/acs.jmedchem.2c00922	U-937	1

Data from ChEMBL 36 via Core Engine