Compound Detail
CHEMBL83697
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C#CC[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CSC)NC(=O)c1nc2ccccc2[nH]1)C(=O)NCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL83697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDCNERSXJOKFTF-KHUDPXOFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
640.9
MW (Da)
2.32
ALogP
8
HBA
5
HBD
148.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Saccharopepsin CHEMBL4451 | Ki | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Saccharopepsin | Ki | = | 400.0 | nM | 6.4 | Binding affinity against saccharopepsin | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12036355 | 10.1021/jm0200299 | Saccharopepsin | 1 |
Data from ChEMBL 36 via Core Engine