Compound Detail
CHEMBL74670
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CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL74670 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYOFVPKPPTUVKK-KURKYZTESA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
1.34
ALogP
6
HBA
4
HBD
144.9
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase CHEMBL2095216 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 8.37 | 8.37 | 4.3 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human collagenase (MMP1) | - |
| Matrix metalloproteinase-9 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human gelatinase B, MMP9 | - |
| Stromelysin-1 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of human stromelysin-1, MMP-3 | - |
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