Compound Detail
CHEMBL313161
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Cc1nccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2CCCCC2)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL313161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWWYUOVNQRPEFZ-DTXPUJKBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
640.8
MW (Da)
2.39
ALogP
8
HBA
6
HBD
188.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.84
EC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptide N-myristoyltransferase CHEMBL2096973 | IC50 | 5.84 | 5.84 | 1450.0 | 1 |
| Candida albicans CHEMBL366 | EC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptide N-myristoyltransferase | IC50 | = | 1450.0 | nM | 5.84 | Inhibition activity against N-myristoyltransferase (NMT) of candida albicans. | 9258368 |
| Candida albicans | EC50 | = | 51000.0 | nM | 4.29 | Growth inhibitory activity against candida albicans. | 9258368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9258368 | 10.1021/jm970094w | Peptide N-myristoyltransferase | 3 |
| 9258368 | 10.1021/jm970094w | Candida albicans | 1 |
| 9258368 | 10.1021/jm970094w | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine