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Compound Detail

CHEMBL135194

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C[C@@H]1CC[C@H]2CC(O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135194
Phase Preclinical
Structure Type MOL
InChI Key MAIOCLSUDMNJSO-YTAFBYHBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

270.3
MW (Da)
1.94
ALogP
5
HBA
1
HBD
57.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22O5
MW 270.32
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 3.80

Activity Summary

IC50 2 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 4.36 4.355 44000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 44000.0 nM 4.36 Antimicrobial activity against Leishmania donovani 20185316
Leishmania donovani IC50 = 44400.0 nM 4.35 Antileishmanial activity of compound against leishmania donovani was determined ... 13678403

Literature References

PubMed DOI Target Context # Activities
13678403 10.1021/jm030181q Leishmania donovani 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania donovani 1

Data from ChEMBL 36 via Core Engine