Compound Detail

CHEMBL113849

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NC(=O)c1c([N+](=O)[O-])ccc(N2CC2)c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113849
Phase	Preclinical
Structure Type	MOL
InChI Key	UPBCWKBDQUBKFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

252.2

MW (Da)

0.42

ALogP

HBA

HBD

132.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	4.57	4.57	27000.0	1
WiDr-NTR CHEMBL612808	IC50	4.24	4.24	58200.0	1
SK-OV-3 CHEMBL614925	IC50	4.18	4.18	65800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	27000.0	nM	4.57	Growth inhibitory potency against NTR-Transfected (nitroreductase) mouse mammary...	15163209
WiDr-NTR	IC50	=	58200.0	nM	4.24	Growth inhibitory potency against NTR-Transfected (nitroreductase) human colon c...	15163209
SK-OV-3	IC50	=	65800.0	nM	4.18	Growth inhibitory potency against NTR-Transfected (nitroreductase) human ovarian...	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