Compound Detail

CHEMBL4545071

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4545071
Phase	Preclinical
Structure Type	MOL
InChI Key	RXLRNENHWCYOOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.7

MW (Da)

3.72

ALogP

HBA

HBD

86.0

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NALM-6 CHEMBL614187	IC50	6.38	6.38	420.0	1
Jurkat CHEMBL397	IC50	6.26	6.26	550.0	1
HL-60 CHEMBL383	IC50	6.04	6.04	910.0	1
KG-1 CHEMBL612264	IC50	5.43	5.43	3670.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NALM-6	IC50	=	420.0	nM	6.38	Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum...	31253529
Jurkat	IC50	=	550.0	nM	6.26	Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu...	31253529
HL-60	IC50	=	910.0	nM	6.04	Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi...	31253529
KG-1	IC50	=	3670.0	nM	5.43	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