Compound Detail
CHEMBL80102
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COc1cccc(CC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL80102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVCYZCWBCCZIRY-LEOXJPRUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.23
ALogP
5
HBA
4
HBD
116.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | Ki | 5.33 | 5.33 | 4677.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | Ki | = | 4700.0 | nM | 5.33 | Inhibitory activity against human stromelysin-3 (MMP-3) | - |
| Stromelysin-1 | Ki | = | 4677.35 | nM | 5.33 | 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