Compound Detail

CHEMBL5083651

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Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C#Cc1cnc(NC2CC2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5083651
Phase	Preclinical
Structure Type	MOL
InChI Key	KSMBPTQFZBEJOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.6

MW (Da)

4.05

ALogP

HBA

HBD

73.0

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KU812 cell line CHEMBL613997	IC50	9.4	9.4	0.4	1
K562 CHEMBL385	IC50	9.0	9.0	1.0	1
BaF3 CHEMBL614524	IC50	8.03	7.715	9.3	2
U-937 CHEMBL612794	IC50	6.72	6.72	190.8	1
Jurkat CHEMBL397	IC50	6.54	6.54	292.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KU812 cell line	IC50	=	0.4	nM	9.4	Cytotoxicity against human KU812 cells assessed as inhibition of cell growth mea...	34011155
K562	IC50	=	1.0	nM	9.0	Cytotoxicity against human K562 cells assessed as cell growth inhibition measure...	34011155
BaF3	IC50	=	9.3	nM	8.03	Cytotoxicity against mouse BAF3 cells expressing native BCR-ABL assessed as inhi...	34011155
BaF3	IC50	=	40.0	nM	7.4	Cytotoxicity against mouse BAF3 cells expressing BCR-ABL T315I mutant assessed a...	34011155
U-937	IC50	=	190.8	nM	6.72	Cytotoxicity against human U-937 cells assessed as inhibition of cell growth mea...	34011155
Jurkat	IC50	=	292.0	nM	6.54	Cytotoxicity against human Jurkat cells assessed as inhibition of cell growth me...	34011155

PubMed	DOI	Target Context	# Activities
34011155	10.1021/acs.jmedchem.1c00082	BaF3	3
34011155	10.1021/acs.jmedchem.1c00082	K562	2
34011155	10.1021/acs.jmedchem.1c00082	KU812 cell line	1
34011155	10.1021/acs.jmedchem.1c00082	U-937	1
34011155	10.1021/acs.jmedchem.1c00082	Jurkat	1

Data from ChEMBL 36 via Core Engine