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Compound Detail

CHEMBL4437574

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O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(C#Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437574
Phase Preclinical
Structure Type MOL
InChI Key TXLUYUIANZHQOI-MSOLQXFVSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.17
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O4
MW 350.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.72

Activity Summary

IC50 1 meas.
Ki 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 14200.0 nM 4.85 Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... 30954331

Literature References

PubMed DOI Target Context # Activities
30954331 10.1016/j.bmc.2019.03.056 Escherichia coli 4
30954331 10.1016/j.bmc.2019.03.056 Unchecked 2

Data from ChEMBL 36 via Core Engine