Compound Detail
CHEMBL73763
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CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL73763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLEYZXUQGOKVKT-KFWWJZLASA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
0.72
ALogP
6
HBA
4
HBD
148.2
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase CHEMBL2095216 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.5 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human collagenase (MMP1) | - |
| Matrix metalloproteinase-9 | IC50 | = | 2.8 | nM | 8.55 | Inhibition of human gelatinase B, MMP9 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00416-2 | Collagenase | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | Stromelysin-1 | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | Matrix metalloproteinase-9 | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | No relevant target | 1 |
| - | 10.1016/S0960-894X(97)00416-2 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine