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Compound Detail

CHEMBL4544667

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CCC(=O)CC(=O)Nc1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544667
Phase Preclinical
Structure Type MOL
InChI Key WTCFHPFCQXRIJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
2.00
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H15NO3
MW 221.26
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.07

Activity Summary

IC50 1 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4700.0 nM 5.33 Inhibition of LasR in Escherichia coli JLD271 harboring pSC11/pJN105L using CPRG... 31918952

Literature References

PubMed DOI Target Context # Activities
31918952 10.1016/j.bmc.2019.115282 Unchecked 2
31918952 10.1016/j.bmc.2019.115282 Transcriptional activator protein LasR 1

Data from ChEMBL 36 via Core Engine