Compound Detail

CHEMBL192881

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O=P(O)(O)C(O)(Cc1cccc2ccccc12)P(=O)(O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL192881
Phase	Preclinical
Structure Type	MOL
InChI Key	BNXBJUGVJRQKSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

332.2

MW (Da)

1.38

ALogP

HBA

HBD

135.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.9	5.895	1258.9	2
Vacuolar-type proton translocating pyrophosphatase 1 CHEMBL4386	IC50	4.95	4.95	11300.0	1
HFF CHEMBL614071	IC50	4.16	4.16	68750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	1258.93	nM	5.9	Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ...	18789701
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ...	18789701
Vacuolar-type proton translocating pyrophosphatase 1	IC50	=	11300.0	nM	4.95	Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex...	16162013
HFF	IC50	=	68750.0	nM	4.16	In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum...	15857119

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	2
15857119	10.1021/jm040132t	HFF	1
16162013	10.1021/jm058220g	KB	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