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Compound Detail

CHEMBL1956345

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CCCCCOc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OC)=CC(=O)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956345
Phase Preclinical
Structure Type MOL
InChI Key RGZRTWLAKRPYAD-GTJPDFRWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.37
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25ClO6
MW 408.88
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 1.68

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trichophyton mentagrophytes
CHEMBL613162
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trichophyton mentagrophytes IC50 = 170.0 nM 6.77 Antifungal activity against Trichophyton mentagrophytes IBT 2724 after 7 days by... 22191585

Literature References

PubMed DOI Target Context # Activities
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