Compound Detail

CHEMBL194213

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O=P(O)(O)C(O)(Cc1cccc(-c2ccc(Cl)cc2)c1)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL194213
Phase	Preclinical
Structure Type	MOL
InChI Key	RVCVZAQVHMLXKI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.7

MW (Da)

2.55

ALogP

HBA

HBD

135.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.1	6.075	794.3	2
NCI-H460 CHEMBL396	IC50	4.41	4.41	39000.0	1
MCF7 CHEMBL387	IC50	4.39	4.39	41000.0	1
SF-268 CHEMBL613977	IC50	4.32	4.32	48000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	794.33	nM	6.1	Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ...	18789701
Unchecked	IC50	=	900.0	nM	6.05	Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ...	18789701
NCI-H460	IC50	=	39000.0	nM	4.41	Toxicity against human NCI-H460 cells assessed as growth inhibition by broth mic...	18789701
MCF7	IC50	=	41000.0	nM	4.39	Toxicity against human MCF7 cells assessed as growth inhibition by broth microdi...	18789701
SF-268	IC50	=	48000.0	nM	4.32	Toxicity against human SF268 cells assessed as growth inhibition by broth microd...	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