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Compound Detail

CHEMBL4581160

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

Basic Information

ChEMBL ID CHEMBL4581160
Phase Preclinical
Structure Type MOL
InChI Key ZJXBYJKLGRSUOH-ROUUACIJSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.14
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.49
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 C20H17FN2O3
MW 352.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

IC50 1 meas. best 4.18
Ki 1 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.04 5.04 9100.0 1
Unchecked
CHEMBL612545
 IC50 4.18 4.18 65900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9100.0 nM 5.04 Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... 30954331
Unchecked IC50 = 65900.0 nM 4.18 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