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Compound Detail

CHEMBL491968

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COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)[C@H](C)C[C@H](O)C[C@@H]1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491968
Phase Preclinical
Structure Type MOL
InChI Key ZUAVWHYWKWBECT-KJKHMHQUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
2.48
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.90
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 C17H21ClO6
MW 356.80
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.89

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichophyton mentagrophytes
CHEMBL613162
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichophyton mentagrophytes IC50 = 3000.0 nM 5.52 Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by... 22191585

Literature References

PubMed DOI Target Context # Activities
19402668 10.1021/jm801517j Unchecked 1
22191585 10.1021/jm200835c Trichophyton mentagrophytes 1
22191585 10.1021/jm200835c Trichophyton rubrum 1
22191585 10.1021/jm200835c MDA-MB-231 1

Data from ChEMBL 36 via Core Engine