Compound Detail

CHEMBL3397659

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CCCc1nn(C)c(C(N)=O)c1NC(=O)c1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3397659
Phase	Preclinical
Structure Type	MOL
InChI Key	YIUJSTZMOXFARH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

1.75

ALogP

HBA

HBD

117.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MGC-803 CHEMBL3706566	IC50	5.34	5.34	4570.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.87	4.87	13400.0	1
Bcap37 CHEMBL613842	IC50	4.39	4.39	40370.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	4.06	4.06	87000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MGC-803	IC50	=	4570.0	nM	5.34	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25554922
NON-PROTEIN TARGET	IC50	=	13400.0	nM	4.87	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	25554922
Bcap37	IC50	=	40370.0	nM	4.39	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	25554922
Telomerase reverse transcriptase	IC50	=	87000.0	nM	4.06	Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA	25554922

PubMed	DOI	Target Context	# Activities
25554922	10.1016/j.ejmech.2014.12.013	MGC-803	1
25554922	10.1016/j.ejmech.2014.12.013	NON-PROTEIN TARGET	1
25554922	10.1016/j.ejmech.2014.12.013	Bcap37	1
25554922	10.1016/j.ejmech.2014.12.013	Telomerase reverse transcriptase	1

Data from ChEMBL 36 via Core Engine