Compound Detail

CHEMBL335564

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COCCNc1c2ccc(NC(=O)CCN3CCCC3)cc2nc2cc(NC(=O)CCN3CCCC3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL335564
Phase	Preclinical
Structure Type	MOL
InChI Key	VDFQRFWWLKQVTR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

532.7

MW (Da)

4.30

ALogP

HBA

HBD

98.8

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.85

EC50 1 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	EC50	6.85	6.85	140.0	1
Telomerase reverse transcriptase CHEMBL2916	IC50	6.85	6.85	140.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.0	5.0	10000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	EC50	=	140.0	nM	6.85	Inhibitory activity against human telomerase	14521409
Telomerase reverse transcriptase	IC50	=	140.0	nM	6.85	Inhibition of telomerase in human A2780 cells by TRAP assay	19726112
NON-PROTEIN TARGET	IC50	=	10000.0	nM	5.0	Cytotoxicity against ovarian carcinoma A2780 cell lines	14521409
NON-PROTEIN TARGET	IC50	=	10000.0	nM	5.0	Cytotoxicity against ovarian carcinoma A431 cell lines	14521409

PubMed	DOI	Target Context	# Activities
14521409	10.1021/jm0308693	NON-PROTEIN TARGET	2
14521409	10.1021/jm0308693	Telomerase reverse transcriptase	1
19726112	10.1016/j.ejmech.2009.07.029	Telomerase reverse transcriptase	1

Data from ChEMBL 36 via Core Engine