Compound Detail

CHEMBL1784632

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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncn1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784632
Phase	Preclinical
Structure Type	MOL
InChI Key	CNDIRRPUJPHPNW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

4.15

ALogP

HBA

HBD

53.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.37	6.2567	43.0	3
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.89	6.575	129.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	43.0	nM	7.37	Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB...	21561767
Tyrosine-protein kinase ABL1	IC50	=	129.0	nM	6.89	Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1...	21561767
Tyrosine-protein kinase ABL1	IC50	=	550.0	nM	6.26	Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte...	21561767
NON-PROTEIN TARGET	IC50	=	709.0	nM	6.15	Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant	21561767
NON-PROTEIN TARGET	IC50	=	5647.0	nM	5.25	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