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Compound Detail

CHEMBL1173367

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CCOC(=O)c1[nH]c(C(=O)O)c(C)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173367
Phase Preclinical
Structure Type MOL
InChI Key OYKJXZRAENDCCO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

211.2
MW (Da)
1.51
ALogP
3
HBA
2
HBD
79.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H13NO4
MW 211.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.34

Activity Summary

IC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 45000.0 nM 4.35 Inhibition of Trypanosoma brucei 6PGDH expressed in Escherichia coli by spectros... 20598892

Literature References

PubMed DOI Target Context # Activities
20598892 10.1016/j.bmc.2010.05.077 Unchecked 2

Data from ChEMBL 36 via Core Engine