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Compound Detail

CHEMBL252958

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O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)C3CCOCC3)sc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252958
Phase Preclinical
Structure Type MOL
InChI Key DUBHSECPDVCWTB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
4.33
ALogP
6
HBA
3
HBD
92.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N4O3S
MW 488.61
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.70

Activity Summary

IC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycylpeptide N-tetradecanoyltransferase
CHEMBL3548
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycylpeptide N-tetradecanoyltransferase IC50 = 890.0 nM 6.05 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