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Compound Detail

CHEMBL2170332

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CCOC(=O)CCC12CCC3(C)O[C@]1(C)OO[C@]2(C)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170332
Phase Preclinical
Structure Type MOL
InChI Key XFIIGOVDFWSAJN-AKJUYKBHSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
2.27
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.58
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 C14H22O6
MW 286.32
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 1.37

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 5.46 4.75 3500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 3500.0 nM 5.46 Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs 23013253
Schistosoma mansoni IC50 = 92200.0 nM 4.04 Antischistosomal activity against adult Schistosoma mansoni schistosomes incubat... 23013253

Literature References

PubMed DOI Target Context # Activities
23013253 10.1021/jm3009184 Schistosoma mansoni 3

Data from ChEMBL 36 via Core Engine