Compound Detail

CHEMBL151191

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Cn1c(OC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cnc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL151191
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPCNGGAYOYQEMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.2

MW (Da)

3.22

ALogP

HBA

HBD

102.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	5.89	5.89	1300.0	1
V79 CHEMBL614074	IC50	5.8	5.8	1600.0	1
WiDr CHEMBL614647	IC50	5.77	5.77	1700.0	1
SK-OV-3 CHEMBL614925	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	1300.0	nM	5.89	Inhibitory activity against EMT6 murine cell line	14640560
V79	IC50	=	1600.0	nM	5.8	Inhibitory activity was determined against V79 cell line in chinese hamster	14640560
WiDr	IC50	=	1700.0	nM	5.77	Inhibitory activity was determined against WiDr cell line in human	14640560
SK-OV-3	IC50	=	2300.0	nM	5.64	Inhibitory activity was determined against SKOV3 cell line in human	14640560

PubMed	DOI	Target Context	# Activities
14640560	10.1021/jm030308b	SK-OV-3	2
14640560	10.1021/jm030308b	WiDr	2
14640560	10.1021/jm030308b	V79	2
14640560	10.1021/jm030308b	EMT6	2
14640560	10.1021/jm030308b	No relevant target	1

Data from ChEMBL 36 via Core Engine