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Compound Detail

CHEMBL2170509

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CC(c1ccc(Cl)cc1)C1[C@]2(C)OO[C@@]1(C)OO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170509
Phase Preclinical
Structure Type MOL
InChI Key RSRKRZGYSVIVST-FBQGXFSMSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

270.7
MW (Da)
3.42
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15ClO4
MW 270.71
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.57

Activity Summary

IC50 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 6.4 5.15 400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni IC50 = 400.0 nM 6.4 Antischistosomal activity against Schistosoma mansoni NTS incubated for 72 hrs 23013253
Schistosoma mansoni IC50 = 25300.0 nM 4.6 Antischistosomal activity against adult Schistosoma mansoni schistosomes incubat... 23013253
Schistosoma mansoni IC50 = 35500.0 nM 4.45 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