Compound Detail

CHEMBL382291

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=P(O)(O)C(CNc1ccc(-c2ccccc2)cc1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL382291
Phase	Preclinical
Structure Type	MOL
InChI Key	IVYDRBXYBXGECK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.2

MW (Da)

2.45

ALogP

HBA

HBD

127.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.34	5.32	4600.0	2
MCF7 CHEMBL387	IC50	4.08	4.08	84000.0	1
NCI-H460 CHEMBL396	IC50	4.02	4.02	95000.0	1
SF-268 CHEMBL613977	IC50	4.02	4.02	95000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	4600.0	nM	5.34	Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ...	18789701
Unchecked	IC50	=	5011.87	nM	5.3	Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ...	18789701
MCF7	IC50	=	84000.0	nM	4.08	Toxicity against human MCF7 cells assessed as growth inhibition by broth microdi...	18789701
SF-268	IC50	=	95000.0	nM	4.02	Toxicity against human SF268 cells assessed as growth inhibition by broth microd...	18789701
NCI-H460	IC50	=	95000.0	nM	4.02	Toxicity against human NCI-H460 cells assessed as growth inhibition by broth mic...	18789701

PubMed	DOI	Target Context	# Activities
18789701	10.1016/j.bmc.2008.08.047	Unchecked	3
16162013	10.1021/jm058220g	Vacuolar-type proton translocating pyrophosphatase 1	1
18789701	10.1016/j.bmc.2008.08.047	MCF7	1
18789701	10.1016/j.bmc.2008.08.047	SF-268	1
18789701	10.1016/j.bmc.2008.08.047	NCI-H460	1

Data from ChEMBL 36 via Core Engine