Compound Detail
CHEMBL308511
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O=C(C[C@@H](CCCc1ccc(F)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1)NO
Basic Information
| ChEMBL ID | CHEMBL308511 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQSIQJLWCRJICL-VPUSJEBWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
4.47
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 10.22 | 10.22 | 0.1 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 7.87 | 7.87 | 13.5 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 6.53 | 6.53 | 296.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 0.06 | nM | 10.22 | Inhibitory constant against matrix metalloprotease-2 | 11428927 |
| 72 kDa type IV collagenase | Ki | = | 0.06 | nM | 10.22 | Inhibition of the gelatinase-A enzyme. | - |
| Stromelysin-1 | Ki | = | 13.5 | nM | 7.87 | Inhibitory constant against matrix metalloprotease-3 | 11428927 |
| Stromelysin-1 | Ki | = | 13.5 | nM | 7.87 | Inhibition of the stromelysin enzyme. | - |
| Interstitial collagenase | Ki | = | 296.0 | nM | 6.53 | Inhibitory constant against matrix metalloprotease-1 | 11428927 |
| Interstitial collagenase | Ki | = | 296.0 | nM | 6.53 | 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