Compound Detail

CHEMBL4100036

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Cc1nc(N(C)c2ccc([Se]C#N)c(C)c2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4100036
Phase	Preclinical
Structure Type	MOL
InChI Key	IMGYEAROGFWFKB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.3

MW (Da)

First in Class Prodrug

Molecular Formula	C18H16N4Se
MW	367.31

IC50 6 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	8.1	8.1	8.0	1
HepG2 CHEMBL395	IC50	8.05	8.05	9.0	1
HCT-116 CHEMBL394	IC50	7.89	7.89	13.0	1
MDA-MB-231 CHEMBL400	IC50	7.8	7.8	16.0	1
RKO CHEMBL614879	IC50	7.77	7.77	17.0	1
LoVo CHEMBL614721	IC50	7.72	7.72	19.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	8.0	nM	8.1	Growth inhibition of human A549 cells after 48 hrs by MTT assay	29509413
HepG2	IC50	=	9.0	nM	8.05	Growth inhibition of human HepG2 cells after 48 hrs by MTT assay	29509413
HCT-116	IC50	=	13.0	nM	7.89	Growth inhibition of human HCT116 cells after 48 hrs by MTT assay	29509413
MDA-MB-231	IC50	=	16.0	nM	7.8	Growth inhibition of human MDA-MB-231 cells after 48 hrs by MTT assay	29509413
RKO	IC50	=	17.0	nM	7.77	Growth inhibition of human RKO cells after 48 hrs by MTT assay	29509413
LoVo	IC50	=	19.0	nM	7.72	Growth inhibition of human LoVo cells after 48 hrs by MTT assay	29509413

PubMed	DOI	Target Context	# Activities
29509413	10.1021/acs.jmedchem.8b00128	RKO	1
29509413	10.1021/acs.jmedchem.8b00128	LoVo	1
29509413	10.1021/acs.jmedchem.8b00128	MDA-MB-231	1
29509413	10.1021/acs.jmedchem.8b00128	HepG2	1
29509413	10.1021/acs.jmedchem.8b00128	HCT-116	1
29509413	10.1021/acs.jmedchem.8b00128	A549	1

Data from ChEMBL 36 via Core Engine