Compound Detail

CHEMBL3397664

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CCCc1nn(C)c2c(=O)[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3397664
Phase	Preclinical
Structure Type	MOL
InChI Key	MPKJBMJBLINWTG-CMDGGOBGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

2.81

ALogP

HBA

HBD

91.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	IC50	4.72	4.72	18990.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.59	4.59	25670.0	1
MGC-803 CHEMBL3706566	IC50	4.49	4.49	32750.0	1
Bcap37 CHEMBL613842	IC50	4.43	4.43	37390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	IC50	=	18990.0	nM	4.72	Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA	25554922
NON-PROTEIN TARGET	IC50	=	25670.0	nM	4.59	Cytotoxicity against human SGC7901 cells after 48 hrs by MTT assay	25554922
MGC-803	IC50	=	32750.0	nM	4.49	Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay	25554922
Bcap37	IC50	=	37390.0	nM	4.43	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