Compound Detail
CHEMBL319299
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CC(C)C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL319299 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAPCSVADGJFRFM-VYCPFJESSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.37
ALogP
4
HBA
5
HBD
131.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thermolysin CHEMBL3392 | Ki | 7.47 | 7.385 | 33.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thermolysin | Ki | = | 33.88 | nM | 7.47 | pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki ... | 11931613 |
| Thermolysin | Ki | = | 50.0 | nM | 7.3 | Tested for binding affinity against Thermolysin | 8021926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021926 | 10.1021/jm00038a016 | Thermolysin | 1 |
| 11931613 | 10.1021/jm011039x | Thermolysin | 1 |
| 12061879 | 10.1021/jm0105833 | Thermolysin | 1 |
Data from ChEMBL 36 via Core Engine