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Compound Detail

CHEMBL53235

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C1=C[C@H](C2CCC2)OO[C@@H]1C1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53235
Phase Preclinical
Structure Type MOL
InChI Key QLEUKSFFHQPZAA-TXEJJXNPSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

194.3
MW (Da)
2.84
ALogP
2
HBA
0
HBD
18.5
PSA (Ų)
0.50
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 C12H18O2
MW 194.27
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.95

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
15027875 10.1021/jm0305319 Homo sapiens 1
15027875 10.1021/jm0305319 Plasmodium falciparum 1
16297620 10.1016/j.bmcl.2005.10.101 Candida albicans 1
16297620 10.1016/j.bmcl.2005.10.101 Candida tropicalis 1
16297620 10.1016/j.bmcl.2005.10.101 Pichia kudriavzevii 1

Data from ChEMBL 36 via Core Engine