Compound Detail

CHEMBL5394210

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O=C(c1ccccc1)c1nccc2c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5394210
Phase	Preclinical
Structure Type	MOL
InChI Key	NXOMHODHZFIONN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.4

MW (Da)

5.38

ALogP

HBA

HBD

78.0

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LS180 CHEMBL4296462	IC50	5.36	5.36	4400.0	1
SGC-7901 CHEMBL614909	IC50	5.15	5.15	7100.0	1
A549 CHEMBL392	IC50	4.99	4.99	10200.0	1
HepG2 CHEMBL395	IC50	4.73	4.73	18700.0	1
MDA-MB-231 CHEMBL400	IC50	4.5	4.5	31400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LS180	IC50	=	4400.0	nM	5.36	Cytotoxicity against human LS180 cells assessed as cell inhibition measured afte...	36774698
SGC-7901	IC50	=	7100.0	nM	5.15	Cytotoxicity against human SGC-7901 cells assessed as cell inhibition measured a...	36774698
A549	IC50	=	10200.0	nM	4.99	Cytotoxicity against human A549 cells assessed as cell inhibition measured after...	36774698
HepG2	IC50	=	18700.0	nM	4.73	Cytotoxicity against human HepG2 cells assessed as cell inhibition measured afte...	36774698
MDA-MB-231	IC50	=	31400.0	nM	4.5	Cytotoxicity against human MDA-MB-231 cells assessed as cell inhibition measured...	36774698

PubMed	DOI	Target Context	# Activities
36774698	10.1016/j.ejmech.2023.115193	MDA-MB-231	1
36774698	10.1016/j.ejmech.2023.115193	SGC-7901	1
36774698	10.1016/j.ejmech.2023.115193	HepG2	1
36774698	10.1016/j.ejmech.2023.115193	LS180	1
36774698	10.1016/j.ejmech.2023.115193	A549	1

Data from ChEMBL 36 via Core Engine