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Compound Detail

CHEMBL3414793

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COc1ccc(-c2cc(NC(=O)N[C@@H](CC(N)=O)C(=O)O)c(C(=O)O)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414793
Phase Preclinical
Structure Type MOL
InChI Key GFMWPELIMBBMFB-NSHDSACASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.4
MW (Da)
1.57
ALogP
6
HBA
5
HBD
168.1
PSA (Ų)
0.44
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 C17H17N3O7S
MW 407.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
2-heptyl-4(1H)-quinolone synthase PqsD
CHEMBL3559673
 IC50 4.88 4.88 13200.0 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 = 13200.0 nM 4.88 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