Compound Detail
CHEMBL3577069
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CCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccccc2)C(=O)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL3577069 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYDPPFXSKSVCFU-OKQHFOSFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
903.1
MW (Da)
2.01
ALogP
10
HBA
9
HBD
280.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aspergillus fumigatus CHEMBL363 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aspergillus fumigatus | IC50 | = | 6.2 | nM | 8.21 | Potentiation of caspofungin-induced antifungal activity against Aspergillus fumi... | 25636062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25636062 | 10.1021/np500854j | Aspergillus fumigatus | 4 |
| 25636062 | 10.1021/np500854j | Candida albicans | 3 |
| 25636062 | 10.1021/np500854j | Nakaseomyces glabratus | 1 |
Data from ChEMBL 36 via Core Engine