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Compound Detail

CHEMBL400892

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O=C(Nc1ccc2nc(NC(=O)C3CC3)sc2c1)C1CCCC(NCc2ccc3ccccc3c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400892
Phase Preclinical
Structure Type MOL
InChI Key JGTULUAPQFSBCZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

498.6
MW (Da)
6.09
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N4O2S
MW 498.65
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3548
 IC50 8.62 8.62 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycylpeptide N-tetradecanoyltransferase IC50 = 2.4 nM 8.62 Inhibition of Candida albicans N-myristoyltransferse 17349719

Literature References

PubMed DOI Target Context # Activities
17349719 10.1016/j.ejmech.2006.11.001 Glycylpeptide N-tetradecanoyltransferase 2

Data from ChEMBL 36 via Core Engine