Compound Detail
CHEMBL81264
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](NC(=O)[C@H](CCc1ccc(C(C)C)cc1)N[C@H](C)C(=O)O)C(=O)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL81264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXOYKWAQHGQSOT-YNJKOYDBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.34
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.75 | 6.75 | 177.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 130.0 | nM | 6.89 | Inhibitory activity against human gelatinase-A (MMP-2) | - |
| Stromelysin-1 | Ki | = | 180.0 | nM | 6.75 | Inhibitory activity against human stromelysin-3 (MMP-3) | - |
| Stromelysin-1 | Ki | = | 177.83 | nM | 6.75 | Inhibition of MMP3 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00425-S | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(95)00425-S | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(95)00425-S | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
Data from ChEMBL 36 via Core Engine