Compound Detail

CHEMBL2178271

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Cc1ccc(C(=O)Nc2ccc(CN3C[C@H]4CN(C)C[C@H]4C3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178271
Phase	Preclinical
Structure Type	MOL
InChI Key	YDHFUBCYRHHRFM-PSWAGMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

601.6

MW (Da)

4.78

ALogP

HBA

HBD

107.9

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	9.6	9.025	0.2	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.4	8.0567	0.4	3
Bcr/Abl fusion protein CHEMBL2096618	IC50	9.39	9.39	0.4	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.73	7.73	18.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	0.25	nM	9.6	Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl...	23088644
NON-PROTEIN TARGET	IC50	=	0.4	nM	9.4	Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab...	23088644
Bcr/Abl fusion protein	IC50	=	0.41	nM	9.39	Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F...	23088644
K562	IC50	=	3.55	nM	8.45	Antiproliferative activity against imatinib-resistant human K562 cells expressin...	23088644
NON-PROTEIN TARGET	IC50	=	3.66	nM	8.44	Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab...	23088644
Tyrosine-protein kinase ABL1	IC50	=	18.7	nM	7.73	Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b...	23088644
NON-PROTEIN TARGET	IC50	=	473.0	nM	6.33	Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl T315I mu...	23088644

PubMed	DOI	Target Context	# Activities
23088644	10.1021/jm301188x	NON-PROTEIN TARGET	3
23088644	10.1021/jm301188x	K562	2
23088644	10.1021/jm301188x	Tyrosine-protein kinase ABL1	1
23088644	10.1021/jm301188x	Bcr/Abl fusion protein	1

Data from ChEMBL 36 via Core Engine