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Compound Detail

CHEMBL225323

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CCN(CC)Cc1c(O)ccc(/C=N/NC(N)=S)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225323
Phase Preclinical
Structure Type MOL
InChI Key OFAVPVPZBNWZMF-VIZOYTHASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
1.11
ALogP
5
HBA
4
HBD
94.1
PSA (Ų)
0.36
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 C13H20N4O2S
MW 296.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Falcipain 2
CHEMBL5800
 IC50 4.96 4.96 11070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Falcipain 2 IC50 = 11070.0 nM 4.96 Inhibition of Plasmodium falciparum recombinant falcipain-2 17052908

Literature References

PubMed DOI Target Context # Activities
17052908 10.1016/j.bmc.2006.09.055 Plasmodium falciparum 1
17052908 10.1016/j.bmc.2006.09.055 Falcipain 2 1

Data from ChEMBL 36 via Core Engine