Compound Detail

CHEMBL2377272

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N#CCCCCn1c(=N)n(CCCCC#N)c2cc(C(=O)c3ccccc3)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2377272
Phase	Preclinical
Structure Type	MOL
InChI Key	NCIUARQXOXOYRV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

399.5

MW (Da)

4.54

ALogP

HBA

HBD

98.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 10.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	EC50	10.82	10.82	0.0	1
HT-29 CHEMBL384	EC50	7.33	7.33	46.7	1
ADMET CHEMBL612558	EC50	7.17	7.17	68.0	1
HepG2 CHEMBL395	EC50	7.03	7.03	94.1	1
MDA-MB-231 CHEMBL400	EC50	6.92	6.92	119.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	EC50	=	0.015	nM	10.82	Antiproliferative activity against human HeLa cells after 24 hrs by MTS assay	23567959
HT-29	EC50	=	46.7	nM	7.33	Antiproliferative activity against human HT-29 cells after 24 hrs by MTS assay	23567959
ADMET	EC50	=	68.0	nM	7.17	Antiproliferative activity against human LEP-3 cells after 24 hrs by MTS assay	23567959
HepG2	EC50	=	94.1	nM	7.03	Antiproliferative activity against human HepG2 cells after 24 hrs by MTS assay	23567959
MDA-MB-231	EC50	=	119.0	nM	6.92	Antiproliferative activity against human MDA-MB-231 cells after 24 hrs by MTS as...	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