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Compound Detail

CHEMBL2032130

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

Basic Information

ChEMBL ID CHEMBL2032130
Phase Preclinical
Structure Type MOL
InChI Key ZLQDZVYXTLNPIJ-CABCVRRESA-N
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.5
MW (Da)
0.87
ALogP
5
HBA
3
HBD
119.0
PSA (Ų)
0.33
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 C18H30N4O5
MW 382.46
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.61

Activity Summary

IC50 3 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptide deformylase
CHEMBL2029196
 IC50 9.36 9.36 0.4 1
Peptide deformylase
CHEMBL2010635
 IC50 8.7 8.7 2.0 1
Unchecked
CHEMBL612545
 IC50 8.31 8.31 4.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1119.9 mL.min-1.kg-1 Rattus norvegicus
CL 36.3 mL.min-1.kg-1 Canis lupus familiaris
CL 29.4 mL.min-1.kg-1 Macaca mulatta
F 30.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 20.0 % Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptide deformylase IC50 = 0.44 nM 9.36 Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS... 22579486
Peptide deformylase IC50 = 2.0 nM 8.7 Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS pe... 22579486
Unchecked IC50 = 4.9 nM 8.31 Inhibition of Haemophilus influenzae PDF assessed as formate release from fMAS p... 22579486

Literature References

PubMed DOI Target Context # Activities
22579486 10.1016/j.bmcl.2012.04.086 Streptococcus pneumoniae 3
22579486 10.1016/j.bmcl.2012.04.086 Rattus norvegicus 3
22579486 10.1016/j.bmcl.2012.04.086 Canis familiaris 3
22579486 10.1016/j.bmcl.2012.04.086 Rhesus monkey 3
22579486 10.1016/j.bmcl.2012.04.086 Haemophilus influenzae 2
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 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