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Compound Detail

CHEMBL2032123

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CC(C)(C)OC(=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)CN(O)C=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032123
Phase Preclinical
Structure Type MOL
InChI Key CZSWHORSWAHBIA-CVEARBPZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.07
ALogP
6
HBA
2
HBD
116.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H33N3O6
MW 411.50
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness -0.32

Activity Summary

IC50 3 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptide deformylase
CHEMBL2029196
 IC50 9.28 9.28 0.5 1
Unchecked
CHEMBL612545
 IC50 8.49 8.49 3.2 1
Peptide deformylase
CHEMBL2010635
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptide deformylase IC50 = 0.52 nM 9.28 Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS... 22579486
Unchecked IC50 = 3.2 nM 8.49 Inhibition of Haemophilus influenzae PDF assessed as formate release from fMAS p... 22579486
Peptide deformylase IC50 = 3.4 nM 8.47 Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS pe... 22579486

Literature References

PubMed DOI Target Context # Activities
22579486 10.1016/j.bmcl.2012.04.086 Blood 2
22579486 10.1016/j.bmcl.2012.04.086 Peptide deformylase 2
22579486 10.1016/j.bmcl.2012.04.086 Streptococcus pneumoniae 1
22579486 10.1016/j.bmcl.2012.04.086 Haemophilus influenzae 1
22579486 10.1016/j.bmcl.2012.04.086 Moraxella catarrhalis 1
22579486 10.1016/j.bmcl.2012.04.086 Enterococcus faecalis 1
22579486 10.1016/j.bmcl.2012.04.086 Unchecked 1
22579486 10.1016/j.bmcl.2012.04.086 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine