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Compound Detail

CHEMBL441502

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CC(C)(C)[C@@H]1NC(=O)[C@@H](CN(O)C=O)CCCCCCCCCNC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL441502
Phase Preclinical
Structure Type MOL
InChI Key GXQYQFOZGUYSTC-HZPDHXFCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

369.5
MW (Da)
2.23
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H35N3O4
MW 369.51
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.54

Activity Summary

Ki 2 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptide deformylase
CHEMBL1795101
 Ki 9.48 8.22 0.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptide deformylase Ki = 0.33 nM 9.48 Inhibitory effect against Escherichia coli peptide deformylase (PDF) by AAP assa... 15369398
Peptide deformylase Ki = 109.0 nM 6.96 Inhibitory effect against Escherichia coli peptide deformylase (PDF) by DPPI ass... 15369398

Literature References

PubMed DOI Target Context # Activities
15369398 10.1021/jm049592c Peptide deformylase 4
15369398 10.1021/jm049592c Streptococcus pneumoniae 3
15369398 10.1021/jm049592c Interstitial collagenase 2
15369398 10.1021/jm049592c 72 kDa type IV collagenase 2
15369398 10.1021/jm049592c Stromelysin-1 2
15369398 10.1021/jm049592c Matrix metalloproteinase-9 2
18093832 10.1016/j.bmcl.2007.12.011 Peptide deformylase 2
15369398 10.1021/jm049592c Staphylococcus aureus 1
15369398 10.1021/jm049592c Escherichia coli 1
15369398 10.1021/jm049592c Unchecked 1
15369398 10.1021/jm049592c Enterococcus faecalis 1
15369398 10.1021/jm049592c Haemophilus influenzae 1
15369398 10.1021/jm049592c Moraxella catarrhalis 1

Data from ChEMBL 36 via Core Engine