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Compound Detail

CHEMBL5179552

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C[N+](C)(C)CC(c1c[nH]c2ccccc12)c1c(O)c(O)c2c3c(nccc13)C=CN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179552
Phase Preclinical
Structure Type MOL
InChI Key NTXHZXUCUATDRY-UHFFFAOYSA-O
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
4.36
ALogP
4
HBA
4
HBD
81.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H25N4O2+
MW 401.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.56

Activity Summary

IC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Candida albicans
CHEMBL366
 IC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Candida albicans IC50 = 19900.0 nM 4.7 Antifungal activity against Candida albicans assessed as fungal growth inhibitio... 33153766

Literature References

PubMed DOI Target Context # Activities
33153766 10.1016/j.ejmech.2020.112945 Candida albicans 1

Data from ChEMBL 36 via Core Engine