Compound Detail

CHEMBL213438

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CCN(CC)c1ccc2cc([N+](=O)[O-])c(=O)oc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213438
Phase	Preclinical
Structure Type	MOL
InChI Key	PYMZNADOZXKAMB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.3

MW (Da)

2.55

ALogP

HBA

HBD

76.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	4.59	4.59	25900.0	1
NIH3T3 CHEMBL614822	IC50	4.42	4.42	37700.0	1
SiHa CHEMBL612542	IC50	4.37	4.37	42300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	25900.0	nM	4.59	Antiproliferative activity against HUVEC cell line	16793260
NIH3T3	IC50	=	37700.0	nM	4.42	Antiproliferative activity against mouse NIH3T3 cell line	16793260
SiHa	IC50	=	42300.0	nM	4.37	Antiproliferative activity against human SiHa cell line	16793260

PubMed	DOI	Target Context	# Activities
21458277	10.1016/j.bmc.2011.03.010	Unchecked	2
16793260	10.1016/j.bmcl.2006.06.007	DLD-1	1
16793260	10.1016/j.bmcl.2006.06.007	HeLa	1
16793260	10.1016/j.bmcl.2006.06.007	U-87 MG	1
16793260	10.1016/j.bmcl.2006.06.007	B16	1
16793260	10.1016/j.bmcl.2006.06.007	SiHa	1
16793260	10.1016/j.bmcl.2006.06.007	NIH3T3	1
16793260	10.1016/j.bmcl.2006.06.007	HUVEC	1

Data from ChEMBL 36 via Core Engine