Compound Detail

CHEMBL1784638

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COCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc(C(N)=O)n4C)c3)cc2C(F)(F)F)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1784638
Phase	Preclinical
Structure Type	MOL
InChI Key	HHHCYGBOSKGTCM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

582.6

MW (Da)

3.26

ALogP

HBA

HBD

105.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.19	7.5933	0.7	3
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.32	7.585	4.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.65	nM	9.19	Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB...	21561767
Tyrosine-protein kinase ABL1	IC50	=	4.8	nM	8.32	Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1...	21561767
NON-PROTEIN TARGET	IC50	=	10.8	nM	7.97	Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant	21561767
Tyrosine-protein kinase ABL1	IC50	=	140.0	nM	6.85	Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte...	21561767
NON-PROTEIN TARGET	IC50	=	2378.0	nM	5.62	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