Compound Detail

CHEMBL1784628

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCC(=O)Nc1ccc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784628
Phase	Preclinical
Structure Type	MOL
InChI Key	AXJKUGBCLQDCSZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

563.6

MW (Da)

5.16

ALogP

HBA

HBD

77.6

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 8.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.6	7.4167	2.5	3
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.54	7.26	28.6	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2.5	nM	8.6	Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB...	21561767
NON-PROTEIN TARGET	IC50	=	13.4	nM	7.87	Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant	21561767
Tyrosine-protein kinase ABL1	IC50	=	28.6	nM	7.54	Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1...	21561767
Tyrosine-protein kinase ABL1	IC50	=	104.0	nM	6.98	Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte...	21561767
NON-PROTEIN TARGET	IC50	=	1659.0	nM	5.78	Antiproliferative activity against BCR-ABL-negative parental mouse BA/F3 cells	21561767

PubMed	DOI	Target Context	# Activities
21561767	10.1016/j.bmcl.2011.04.060	NON-PROTEIN TARGET	3
21561767	10.1016/j.bmcl.2011.04.060	Tyrosine-protein kinase ABL1	2

Data from ChEMBL 36 via Core Engine