Compound Detail

CHEMBL3601241

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C=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCN(C(C)=O)C3)ncc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3601241
Phase	Preclinical
Structure Type	MOL
InChI Key	JMAULYQQXNBHEK-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.9

MW (Da)

2.90

ALogP

HBA

HBD

99.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	5.8	5.8	1600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.17	5.026	6792.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK3	IC50	=	1600.0	nM	5.8	Inhibition of JAK3 (unknown origin) by Z'-Lyte assay	26258521
NON-PROTEIN TARGET	IC50	=	6792.0	nM	5.17	Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7...	26258521
NON-PROTEIN TARGET	IC50	=	8170.0	nM	5.09	Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan...	26258521
NON-PROTEIN TARGET	IC50	=	9695.0	nM	5.01	Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7...	26258521
NON-PROTEIN TARGET	IC50	=	11150.0	nM	4.95	Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72...	26258521
NON-PROTEIN TARGET	IC50	=	12430.0	nM	4.91	Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7...	26258521

PubMed	DOI	Target Context	# Activities
26258521	10.1021/acs.jmedchem.5b00710	NON-PROTEIN TARGET	5
26258521	10.1021/acs.jmedchem.5b00710	Tyrosine-protein kinase JAK3	1

Data from ChEMBL 36 via Core Engine