Compound Detail

CHEMBL155391

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O=C(Nc1ccc(N(CCCl)CCCl)cc1)Oc1ccc([N+](=O)[O-])s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL155391
Phase	Preclinical
Structure Type	MOL
InChI Key	VPGXMBRVCLRBNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.3

MW (Da)

4.55

ALogP

HBA

HBD

84.7

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
V79 CHEMBL614074	IC50	6.04	6.04	920.0	1
EMT6 CHEMBL614294	IC50	5.94	5.94	1160.0	1
WiDr CHEMBL614647	IC50	5.86	5.86	1390.0	1
SK-OV-3 CHEMBL614925	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
V79	IC50	=	920.0	nM	6.04	Inhibitory activity was determined against V79 cell line in chinese hamster	14640560
EMT6	IC50	=	1160.0	nM	5.94	Inhibitory activity against EMT6 murine cell line	14640560
WiDr	IC50	=	1390.0	nM	5.86	Inhibitory activity was determined against WiDr cell line in human	14640560
SK-OV-3	IC50	=	1700.0	nM	5.77	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