Compound Detail
CHEMBL76519
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
O=C(C[C@@H](CCCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
Basic Information
| ChEMBL ID | CHEMBL76519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGJCNDHMYMIUBJ-VPUSJEBWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
575.7
MW (Da)
5.35
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.52 | 9.52 | 0.3 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 7.04 | 7.04 | 90.3 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.3 | 5.3 | 5000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.3 | nM | 9.52 | Inhibitory constant against matrix metalloprotease-2 | 11428927 |
| 72 kDa type IV collagenase | Ki | = | 0.3 | nM | 9.52 | Inhibition of the gelatinase-A enzyme. | - |
| Stromelysin-1 | Ki | = | 90.3 | nM | 7.04 | Inhibitory constant against matrix metalloprotease-3 | 11428927 |
| Stromelysin-1 | Ki | = | 90.3 | nM | 7.04 | Inhibition of the stromelysin enzyme. | - |
| Interstitial collagenase | Ki | = | 5000.0 | nM | 5.3 | Inhibitory constant against matrix metalloprotease-1 | 11428927 |
| Interstitial collagenase | Ki | = | 5000.0 | nM | 5.3 | Inhibition of the collagenase enzyme. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11428927 | 10.1021/jm001090l | Interstitial collagenase | 1 |
| 11428927 | 10.1021/jm001090l | 72 kDa type IV collagenase | 1 |
| 11428927 | 10.1021/jm001090l | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | 72 kDa type IV collagenase | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(01)80587-4 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine