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Compound Detail

CHEMBL4855538

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COc1ccc(/C=C2\NC(=O)N(CC(=O)O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855538
Phase Preclinical
Structure Type MOL
InChI Key XMXQLRKCBAWJOQ-POHAHGRESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

276.2
MW (Da)
0.67
ALogP
4
HBA
2
HBD
95.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O5
MW 276.25
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 66000.0 nM 4.18 Inhibition of Escherichia coli recombinant his-tagged DHDPS using (S)-aspartate-... 34826680

Literature References

PubMed DOI Target Context # Activities
34826680 10.1016/j.bmc.2021.116518 Unchecked 1
34826680 10.1016/j.bmc.2021.116518 HepG2 1
34826680 10.1016/j.bmc.2021.116518 HEK293 1

Data from ChEMBL 36 via Core Engine