Compound Detail
CHEMBL48258
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CNC(=O)[C@@H]1CCCCNC(=O)CO[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL48258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGWQPFWCLKSUIC-DYEKYZERSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
-0.93
ALogP
6
HBA
5
HBD
145.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.59
IC50 2 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.59 | 8.59 | 2.6 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 8.55 | 8.55 | 2.8 | 2 |
| Stromelysin-1 CHEMBL283 | Ki | 7.62 | 7.62 | 24.1 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 2.6 | nM | 8.59 | Inhibition of MMP-9 (Matrix metalloprotease-9) | 9599225 |
| Matrix metalloproteinase-9 | Ki | = | 2.6 | nM | 8.59 | In vitro inhibition of human MMP-9. | 11472217 |
| Interstitial collagenase | Ki | = | 2.8 | nM | 8.55 | Inhibition of MMP-1 (Matrix metalloprotease-1) | 9599225 |
| Interstitial collagenase | Ki | = | 2.8 | nM | 8.55 | In vitro inhibition of human MMP-1. | 11472217 |
| Stromelysin-1 | Ki | = | 24.1 | nM | 7.62 | Inhibition of MMP-3 (Matrix metalloprotease-3) | 9599225 |
| Stromelysin-1 | Ki | = | 24.1 | nM | 7.62 | Inhibition of human MMP-3. | 11472217 |
| Homo sapiens | IC50 | = | 6500.0 | nM | 5.19 | In vitro inhibition for TNF-alpha production from LPS-stimulated human whole blo... | 9599225 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of LPS-stimulated TNF-alpha release in human whole blood | 11472217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9599225 | 10.1021/jm970849z | Interstitial collagenase | 1 |
| 9599225 | 10.1021/jm970849z | Stromelysin-1 | 1 |
| 9599225 | 10.1021/jm970849z | Matrix metalloproteinase-9 | 1 |
| 9599225 | 10.1021/jm970849z | Homo sapiens | 1 |
| 11472217 | 10.1021/jm010127e | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11472217 | 10.1021/jm010127e | Interstitial collagenase | 1 |
| 11472217 | 10.1021/jm010127e | Stromelysin-1 | 1 |
| 11472217 | 10.1021/jm010127e | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine