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Compound Detail

CHEMBL3414797

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O=C(Nc1cc(-c2ccccc2)sc1C(=O)O)N[C@@H](Cc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414797
Phase Preclinical
Structure Type MOL
InChI Key NACACQUUNGYMIF-INIZCTEOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.93
ALogP
4
HBA
4
HBD
115.7
PSA (Ų)
0.47
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 C21H18N2O5S
MW 410.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.94

Activity Summary

IC50 1 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-heptyl-4(1H)-quinolone synthase PqsD
CHEMBL3559673
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
2-heptyl-4(1H)-quinolone synthase PqsD IC50 = 3800.0 nM 5.42 Inhibition of recombinant His6-tagged Pseudomonas aeruginosa PqsD expressed in E... 25874327

Literature References

PubMed DOI Target Context # Activities
25874327 10.1016/j.ejmech.2015.04.007 2-heptyl-4(1H)-quinolone synthase PqsD 1

Data from ChEMBL 36 via Core Engine