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Compound Detail

CHEMBL198380

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O=P(O)(O)C(O)(c1ccc(-c2ccccc2)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198380
Phase Preclinical
Structure Type MOL
InChI Key IUUXNGZBHVNZTD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

344.2
MW (Da)
1.81
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14O7P2
MW 344.20
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.09

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 14700.0 nM 4.83 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013

Literature References

PubMed DOI Target Context # Activities
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 1

Data from ChEMBL 36 via Core Engine