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Compound Detail

CHEMBL2170357

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CCOC(=O)C(C#N)(Cc1ccc(Cl)cc1)OOC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170357
Phase Preclinical
Structure Type MOL
InChI Key NWMKLVVRHPUKQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.8
MW (Da)
3.45
ALogP
5
HBA
0
HBD
68.5
PSA (Ų)
0.45
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 C16H20ClNO4
MW 325.79
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 9000.0 nM 5.05 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