Compound Detail
CHEMBL349124
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CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](O)C(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL349124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXKGLSOWQLOKML-FPNNDXFKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
3.93
ALogP
5
HBA
5
HBD
127.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Stromelysin-1 CHEMBL283 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Stromelysin-1 | IC50 | = | 10.0 | nM | 8.0 | Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using ... | 11229773 |
| 72 kDa type IV collagenase | IC50 | = | 270.0 | nM | 6.57 | Ability to inhibit the matrix metalloprotease-2 by method of Knight et al using ... | 11229773 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229773 | 10.1016/s0960-894x(00)00719-8 | Stromelysin-1 | 1 |
| 11229773 | 10.1016/s0960-894x(00)00719-8 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine