Compound Detail
CHEMBL3220375
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O=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL3220375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJBPAGGSUSAEKT-RPBOFIJWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
6.87
ALogP
5
HBA
3
HBD
83.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycylpeptide N-tetradecanoyltransferase CHEMBL3548 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycylpeptide N-tetradecanoyltransferase | IC50 | = | 0.49 | nM | 9.31 | Inhibition of Candida albicans ATCC 90028 NMT using GLTISKLFRR-NH2 as substrate ... | 29294275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29294275 | 10.1021/acs.jmedchem.7b01413 | Candida albicans | 7 |
| - | 10.1039/C3MD00215B | Nannizzia gypsea | 1 |
| - | 10.1039/C3MD00215B | Trichophyton rubrum | 1 |
| - | 10.1039/C3MD00215B | Cryptococcus neoformans | 1 |
| - | 10.1039/C3MD00215B | Nakaseomyces glabratus | 1 |
| - | 10.1039/C3MD00215B | Candida albicans | 1 |
| - | 10.1039/C3MD00215B | Candida parapsilosis | 1 |
| 29294275 | 10.1021/acs.jmedchem.7b01413 | Cryptococcus neoformans | 1 |
| 29294275 | 10.1021/acs.jmedchem.7b01413 | Aspergillus fumigatus | 1 |
| 29294275 | 10.1021/acs.jmedchem.7b01413 | Glycylpeptide N-tetradecanoyltransferase | 1 |
Data from ChEMBL 36 via Core Engine