Compound Detail

CHEMBL2377271

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CCCCn1c(=N)n(CCCC)c2cc([N+](=O)[O-])ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2377271
Phase	Preclinical
Structure Type	MOL
InChI Key	GQGXALZPGKHAJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.4

MW (Da)

3.43

ALogP

HBA

HBD

76.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	EC50	7.07	7.07	86.0	1
ADMET CHEMBL612558	EC50	6.94	6.94	114.0	1
HepG2 CHEMBL395	EC50	6.85	6.85	142.0	1
HeLa CHEMBL399	EC50	6.8	6.8	158.0	1
HT-29 CHEMBL384	EC50	6.75	6.75	177.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	EC50	=	86.0	nM	7.07	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTS as...	23567959
ADMET	EC50	=	114.0	nM	6.94	Antiproliferative activity against human LEP-3 cells after 24 hrs by MTS assay	23567959
HepG2	EC50	=	142.0	nM	6.85	Antiproliferative activity against human HepG2 cells after 24 hrs by MTS assay	23567959
HeLa	EC50	=	158.0	nM	6.8	Antiproliferative activity against human HeLa cells after 24 hrs by MTS assay	23567959
HT-29	EC50	=	177.0	nM	6.75	Antiproliferative activity against human HT-29 cells after 24 hrs by MTS assay	23567959

PubMed	DOI	Target Context	# Activities
23567959	10.1016/j.ejmech.2013.03.010	ADMET	1
23567959	10.1016/j.ejmech.2013.03.010	HepG2	1
23567959	10.1016/j.ejmech.2013.03.010	HeLa	1
23567959	10.1016/j.ejmech.2013.03.010	HT-29	1
23567959	10.1016/j.ejmech.2013.03.010	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine