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Compound Detail

CHEMBL475956

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COc1ccc(CCNC(=O)NCc2cccc(CNC(=O)NCCc3ccc(OC)cc3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475956
Phase Preclinical
Structure Type MOL
InChI Key QBJQEOFBOVTUGX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

490.6
MW (Da)
3.79
ALogP
4
HBA
4
HBD
100.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N4O4
MW 490.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.58

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NH(3)-dependent NAD(+) synthetase
CHEMBL5271
 IC50 4.16 4.16 70000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NH(3)-dependent NAD(+) synthetase IC50 = 70000.0 nM 4.16 Inhibition of Bacillus anthracis NAD synthetase 19249205

Literature References

PubMed DOI Target Context # Activities
19249205 10.1016/j.bmcl.2009.02.034 NH(3)-dependent NAD(+) synthetase 1
19249205 10.1016/j.bmcl.2009.02.034 Bacillus anthracis 1

Data from ChEMBL 36 via Core Engine