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Compound Detail

CHEMBL3770124

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O=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3770124
Phase Preclinical
Structure Type MOL
InChI Key PLLPDUZTERUWMZ-GOTSBHOMSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
0.83
ALogP
7
HBA
4
HBD
111.5
PSA (Ų)
0.27
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 C24H28N2O6
MW 440.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.50

Activity Summary

IC50 1 meas. best 4.68
Ki 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2900.0 nM 5.54 Inhibition of Escherichia coli BL21(DE3) LpxC C63A mutant using UDP-3-O-(R-3-hyd... 26866455
Unchecked IC50 = 21000.0 nM 4.68 Inhibition of Escherichia coli BL21(DE3) LpxC C63A mutant using UDP-3-O-(R-3-hyd... 26866455

Literature References

PubMed DOI Target Context # Activities
26866455 10.1016/j.ejmech.2016.01.032 Escherichia coli 2
26866455 10.1016/j.ejmech.2016.01.032 Unchecked 2

Data from ChEMBL 36 via Core Engine