Compound Detail
CHEMBL112508
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CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N[C@H](CCCCCNC(=O)Cc1ccccc1)C(=O)O)C(=O)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL112508 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLFNQERWBAAFKD-DSPMFFIESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.8
MW (Da)
5.12
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Interstitial collagenase CHEMBL332 | Ki | 5.24 | 5.24 | 5810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 47.0 | nM | 7.33 | Inhibition of MMP-3. | - |
| 72 kDa type IV collagenase | Ki | = | 350.0 | nM | 6.46 | Inhibition of MMP-2. | - |
| Interstitial collagenase | Ki | = | 5810.0 | nM | 5.24 | Inhibition of matrix metalloprotease -1. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00024-8 | Stromelysin-1 | 1 |
| - | 10.1016/0960-894X(96)00024-8 | Interstitial collagenase | 1 |
| - | 10.1016/0960-894X(96)00024-8 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine