Compound Detail
CHEMBL2206678
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CCCCNC(=O)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C.Cl
Basic Information
| ChEMBL ID | CHEMBL2206678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVUYRIVSUNUZLB-ARIFJDPYSA-N |
| Parent Compound | CHEMBL2220375 |
| Active Moiety | CHEMBL2220375 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
739.1
MW (Da)
5.06
ALogP
6
HBA
3
HBD
125.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Secreted aspartic protease 2 CHEMBL6021 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Secreted aspartic protease 2 | Ki | = | 12.0 | nM | 7.92 | Inhibition of candida albicans SAP2 | 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