Compound Detail

CHEMBL113291

Enter ChEMBL ID:

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

NC(=O)c1cc(N2CC2)ccc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113291
Phase	Preclinical
Structure Type	MOL
InChI Key	MQDHAZGQZWYFBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

207.2

MW (Da)

0.51

ALogP

HBA

HBD

89.2

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	4.17	4.17	67000.0	1
V79 CHEMBL614074	IC50	4.09	4.09	81000.0	1
WiDr-NTR CHEMBL612808	IC50	4.05	4.05	89000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	67000.0	nM	4.17	Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary...	15163209
V79	IC50	=	81000.0	nM	4.09	Growth inhibitory potency against NTR-Transfected (nitroreductase) chinese hamst...	15163209
WiDr-NTR	IC50	=	89000.0	nM	4.05	Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c...	15163209

PubMed	DOI	Target Context	# Activities
15163209	10.1021/jm0498699	No relevant target	2
15163209	10.1021/jm0498699	SK-OV-3	2
15163209	10.1021/jm0498699	EMT6	2
15163209	10.1021/jm0498699	V79	1
15163209	10.1021/jm0498699	Modulator of drug activity A	1
15163209	10.1021/jm0498699	WiDr-NTR	1
15163209	10.1021/jm0498699	Unchecked	1

Data from ChEMBL 36 via Core Engine