Compound Detail

CHEMBL5089813

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Cc1ccc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1C#Cc1cnc2cccnn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5089813
Phase	Preclinical
Structure Type	MOL
InChI Key	HLYRYNGNUBRUBV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.6

MW (Da)

3.73

ALogP

HBA

HBD

65.3

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KU812 cell line CHEMBL613997	IC50	9.7	9.7	0.2	1
K562 CHEMBL385	IC50	9.3	9.3	0.5	1
BaF3 CHEMBL614524	IC50	8.57	8.265	2.7	2
U-937 CHEMBL612794	IC50	6.22	6.22	607.8	1
Jurkat CHEMBL397	IC50	6.17	6.17	672.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KU812 cell line	IC50	=	0.2	nM	9.7	Cytotoxicity against human KU812 cells assessed as inhibition of cell growth mea...	34011155
K562	IC50	=	0.5	nM	9.3	Cytotoxicity against human K562 cells assessed as cell growth inhibition measure...	34011155
BaF3	IC50	=	2.7	nM	8.57	Cytotoxicity against mouse BAF3 cells expressing native BCR-ABL assessed as inhi...	34011155
BaF3	IC50	=	11.0	nM	7.96	Cytotoxicity against mouse BAF3 cells expressing BCR-ABL T315I mutant assessed a...	34011155
U-937	IC50	=	607.8	nM	6.22	Cytotoxicity against human U-937 cells assessed as inhibition of cell growth mea...	34011155
Jurkat	IC50	=	672.4	nM	6.17	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