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Compound Detail

CHEMBL199254

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CN(C)Cc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199254
Phase Preclinical
Structure Type MOL
InChI Key BXKVPYZFERQXNF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

339.2
MW (Da)
0.29
ALogP
4
HBA
5
HBD
138.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H19NO7P2
MW 339.22
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 44700.0 nM 4.35 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