Compound Detail
CHEMBL294596
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NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)Cc1ccc(CCCCn2ccnc2)cc1)C(=O)NCCC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL294596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSFWBOGPTYXSHE-VMPREFPWSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.8
MW (Da)
2.63
ALogP
7
HBA
5
HBD
151.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptide N-myristoyltransferase CHEMBL2096973 | IC50 | 6.51 | 5.6225 | 310.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptide N-myristoyltransferase | IC50 | = | 310.0 | nM | 6.51 | Inhibition activity against N-myristoyltransferase (NMT) of candida albicans. | 9258368 |
| Peptide N-myristoyltransferase | IC50 | = | 420.0 | nM | 6.38 | Inhibitory activity against Candida albicans N-Myristoyltransferase (NMT). | 7783114 |
| Peptide N-myristoyltransferase | IC50 | = | 16000.0 | nM | 4.8 | Inhibitory activity against human N-Myristoyltransferase (NMT). | 7783114 |
| Peptide N-myristoyltransferase | IC50 | = | 16000.0 | nM | 4.8 | Inhibition activity against N-myristoyltransferase (NMT) of human. | 9258368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7783114 | 10.1021/jm00011a001 | Peptide N-myristoyltransferase | 3 |
| 9258368 | 10.1021/jm970094w | Peptide N-myristoyltransferase | 3 |
| 7783114 | 10.1021/jm00011a001 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine