Compound Detail
CHEMBL2206676
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COC(=O)[C@@H](CC(C)C)N1C[C@@H]2O[C@@H](C(=O)N3CCCCC3)[C@@H](O2)C1=O
Basic Information
| ChEMBL ID | CHEMBL2206676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNTZQPYJSPFTGX-KBUPBQIOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
368.4
MW (Da)
0.54
ALogP
6
HBA
0
HBD
85.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Secreted aspartic protease 2 CHEMBL6021 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Secreted aspartic protease 2 | IC50 | = | 890.0 | nM | 6.05 | Inhibition of candida albicans SAP2 using 0.05% BSA as substrate by spectrophoto... | 23123016 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23123016 | 10.1016/j.bmc.2012.09.031 | Secreted aspartic protease 2 | 1 |
Data from ChEMBL 36 via Core Engine