Compound Detail

CHEMBL4574740

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O=C(Nc1ccc([N+](=O)[O-])cc1)c1cc(F)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4574740
Phase	Preclinical
Structure Type	MOL
InChI Key	FWLOFUOWNVHODZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

276.2

MW (Da)

2.69

ALogP

HBA

HBD

92.5

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.28	6.28	520.0	1
Jurkat CHEMBL397	IC50	6.03	6.03	940.0	1
KG-1 CHEMBL612264	IC50	5.96	5.96	1100.0	1
NALM-6 CHEMBL614187	IC50	5.68	5.68	2080.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	520.0	nM	6.28	Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi...	31253529
Jurkat	IC50	=	940.0	nM	6.03	Cytotoxicity against human Jurkat cells incubated for 3 days by CellTiter-Glo lu...	31253529
KG-1	IC50	=	1100.0	nM	5.96	Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin...	31253529
NALM-6	IC50	=	2080.0	nM	5.68	Cytotoxicity against human NALM6 cells incubated for 3 days by CellTiter-Glo lum...	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