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Compound Detail

CHEMBL2032135

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O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)NC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2032135
Phase Preclinical
Structure Type MOL
InChI Key YSMMYFCXVAKKQC-MJGOQNOKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
2.18
ALogP
5
HBA
3
HBD
119.0
PSA (Ų)
0.31
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 C22H36N4O5
MW 436.55
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptide deformylase
CHEMBL2029196
 IC50 9.7 9.7 0.2 1
Peptide deformylase
CHEMBL2010635
 IC50 9.03 9.03 0.9 1
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptide deformylase IC50 = 0.2 nM 9.7 Inhibition of Streptococcus pneumoniae PDF assessed as formate release from fMAS... 22579486
Peptide deformylase IC50 = 0.93 nM 9.03 Inhibition of Staphylococcus aureus PDF assessed as formate release from fMAS pe... 22579486
Unchecked IC50 = 4.0 nM 8.4 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 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