Compound Detail

CHEMBL374112

Enter ChEMBL ID:

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

O=C(NOCCO)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL374112
Phase	Preclinical
Structure Type	MOL
InChI Key	FSVQXWDREPQCLW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.2

MW (Da)

1.44

ALogP

HBA

HBD

148.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.18

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	5.18	5.18	6600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.96	11000.0	1
V79 CHEMBL614074	IC50	4.89	4.89	13000.0	1
WiDr CHEMBL614647	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	6600.0	nM	5.18	Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs	17326614
NON-PROTEIN TARGET	IC50	=	11000.0	nM	4.96	Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs	17326614
V79	IC50	=	13000.0	nM	4.89	Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr...	17326614
WiDr	IC50	=	25000.0	nM	4.6	Antiproliferative activity against human WiDr NTRneo cells after 18 hrs	17326614

PubMed	DOI	Target Context	# Activities
17326614	10.1021/jm061062o	V79	3
17326614	10.1021/jm061062o	EMT6	3
17326614	10.1021/jm061062o	WiDr	3
17326614	10.1021/jm061062o	NON-PROTEIN TARGET	2
17326614	10.1021/jm061062o	No relevant target	2
17326614	10.1021/jm061062o	Unchecked	1

Data from ChEMBL 36 via Core Engine