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Compound Detail

CHEMBL2170335

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CC12CCC3(Cc4ccc([N+](=O)[O-])cc4)[C@@](C)(OO[C@]3(C)O1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170335
Phase Preclinical
Structure Type MOL
InChI Key IJSQPDMZBGXICI-IRHLINNNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

321.3
MW (Da)
3.07
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO6
MW 321.33
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.62

Activity Summary

IC50 2 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 IC50 5.05 4.98 9000.0 2

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
Schistosoma mansoni IC50 = 12200.0 nM 4.91 Antischistosomal activity against adult Schistosoma mansoni schistosomes incubat... 23013253

Literature References

PubMed DOI Target Context # Activities
23013253 10.1021/jm3009184 Schistosoma mansoni 4
23013253 10.1021/jm3009184 Unchecked 1
23013253 10.1021/jm3009184 L6 1

Data from ChEMBL 36 via Core Engine