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Compound Detail

CHEMBL4787669

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COc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(OCC(=O)O)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787669
Phase Preclinical
Structure Type MOL
InChI Key GIDMUJCOWFUMDF-JCMHNJIXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.99
ALogP
5
HBA
1
HBD
88.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N2O5
MW 428.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.69 4.69 20440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20440.0 nM 4.69 Inhibition of recombinant Candida albicans SAP2 using Dabcyl-Arg-Lys-Pro-Ala-Leu... 32623209

Literature References

PubMed DOI Target Context # Activities
32623209 10.1016/j.ejmech.2020.112515 Unchecked 2

Data from ChEMBL 36 via Core Engine