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Compound Detail

CHEMBL199012

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CC(C)c1cccc(C(C)C)c1NC(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199012
Phase Preclinical
Structure Type MOL
InChI Key KFZIZMGWCGBBGR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
2.98
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.50
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 C13H23NO6P2
MW 351.28
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.14

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.6 4.6 25300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 25300.0 nM 4.6 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 2
16162013 10.1021/jm058220g KB 1
17149863 10.1021/jm060492b Escherichia coli 1

Data from ChEMBL 36 via Core Engine