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Compound Detail

CHEMBL2170326

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CCOC(=O)CNC(=O)CCC1[C@]2(C)OO[C@@]1(C)OO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170326
Phase Preclinical
Structure Type MOL
InChI Key BHIDZMUKCXQIEV-FOGGPMGISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

289.3
MW (Da)
0.42
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.56
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 C12H19NO7
MW 289.28
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 0.19

Activity Summary

IC50 1 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 11700.0 nM 4.93 Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs 23013253

Literature References

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

Data from ChEMBL 36 via Core Engine