Compound Detail

CHEMBL4456530

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

N#Cc1ccc(NC(=O)c2ccc3cccnc3c2O)c(C#N)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4456530
Phase	Preclinical
Structure Type	MOL
InChI Key	IEXQFJSXKPDVKK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

314.3

MW (Da)

2.94

ALogP

HBA

HBD

109.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Jurkat CHEMBL397	IC50	6.57	6.57	270.0	1
NALM-6 CHEMBL614187	IC50	6.46	6.46	350.0	1
HL-60 CHEMBL383	IC50	6.05	6.05	890.0	1
KG-1 CHEMBL612264	IC50	5.42	5.42	3770.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Jurkat	IC50	=	270.0	nM	6.57	Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu...	31253529
NALM-6	IC50	=	350.0	nM	6.46	Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum...	31253529
HL-60	IC50	=	890.0	nM	6.05	Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi...	31253529
KG-1	IC50	=	3770.0	nM	5.42	Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin...	31253529

PubMed	DOI	Target Context	# Activities
31253529	10.1016/j.bmcl.2019.06.023	HL-60	1
31253529	10.1016/j.bmcl.2019.06.023	KG-1	1
31253529	10.1016/j.bmcl.2019.06.023	Jurkat	1
31253529	10.1016/j.bmcl.2019.06.023	NALM-6	1

Data from ChEMBL 36 via Core Engine