Compound Detail

CHEMBL2177647

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Cc1ccc(C(=O)Nc2ccc(CN3CCCC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177647
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVLDJWAUCMOGIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.6

MW (Da)

5.38

ALogP

HBA

HBD

104.6

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 9.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.72	8.12	0.2	3
K562 CHEMBL385	IC50	9.18	8.55	0.7	2
Bcr/Abl fusion protein CHEMBL2096618	IC50	9.14	9.14	0.7	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.5	7.5	31.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	0.19	nM	9.72	Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab...	23088644
K562	IC50	=	0.66	nM	9.18	Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl...	23088644
Bcr/Abl fusion protein	IC50	=	0.72	nM	9.14	Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F...	23088644
NON-PROTEIN TARGET	IC50	=	2.47	nM	8.61	Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab...	23088644
K562	IC50	=	12.1	nM	7.92	Antiproliferative activity against imatinib-resistant human K562 cells expressin...	23088644
Tyrosine-protein kinase ABL1	IC50	=	31.5	nM	7.5	Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b...	23088644
NON-PROTEIN TARGET	IC50	=	939.0	nM	6.03	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