Compound Detail

CHEMBL3397658

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CCCc1nn(C)c(C(N)=O)c1NC(=O)/C=C/c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3397658
Phase	Preclinical
Structure Type	MOL
InChI Key	VAXHZCKTCQGTNZ-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

2.12

ALogP

HBA

HBD

90.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	IC50	5.7	5.7	1980.0	1
MGC-803 CHEMBL3706566	IC50	5.46	5.46	3440.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.09	5.09	8110.0	1
Bcap37 CHEMBL613842	IC50	4.33	4.33	46700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	IC50	=	1980.0	nM	5.7	Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA	25554922
MGC-803	IC50	=	3440.0	nM	5.46	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25554922
NON-PROTEIN TARGET	IC50	=	8110.0	nM	5.09	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	25554922
Bcap37	IC50	=	46700.0	nM	4.33	Cytotoxicity against human Bcap37 cells after 48 hrs by MTT assay	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