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Compound Detail

CHEMBL2170334

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

Basic Information

ChEMBL ID CHEMBL2170334
Phase Preclinical
Structure Type MOL
InChI Key JUMYGEWYCTWGKV-WSVSKBAQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
1.95
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16O4
MW 224.26
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 1.59

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 5.09 4.585 8100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 8100.0 nM 5.09 Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs 23013253
Schistosoma mansoni IC50 = 82400.0 nM 4.08 Antischistosomal activity against adult Schistosoma mansoni schistosomes incubat... 23013253

Literature References

PubMed DOI Target Context # Activities
23013253 10.1021/jm3009184 Schistosoma mansoni 2

Data from ChEMBL 36 via Core Engine