Compound Detail

CHEMBL3781107

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COc1ccc(C(=O)N2N=C(C)CC2c2ccccc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3781107
Phase	Preclinical
Structure Type	MOL
InChI Key	NQBNYOCODRLZNQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

3.36

ALogP

HBA

HBD

62.1

PSA (Å²)

0.95

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.42

IC50 1 meas. best 4.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Telomerase reverse transcriptase CHEMBL2916	IC50	4.6	4.6	24950.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.42	4.38	38450.0	2
HepG2 CHEMBL395	EC50	4.39	4.39	40330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Telomerase reverse transcriptase	IC50	=	24950.0	nM	4.6	Inhibition of telomerase in human MGC803 cells after 24 hrs by TRAP-PCR-ELISA me...	26883149
NON-PROTEIN TARGET	EC50	=	38450.0	nM	4.42	Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay	26883149
HepG2	EC50	=	40330.0	nM	4.39	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	26883149
NON-PROTEIN TARGET	EC50	=	45700.0	nM	4.34	Antiproliferative activity against human SGC7901 cells after 48 hrs by MTT assay	26883149

PubMed	DOI	Target Context	# Activities
26883149	10.1016/j.bmcl.2016.02.025	NON-PROTEIN TARGET	2
26883149	10.1016/j.bmcl.2016.02.025	HepG2	1
26883149	10.1016/j.bmcl.2016.02.025	Telomerase reverse transcriptase	1

Data from ChEMBL 36 via Core Engine