Compound Detail
CHEMBL277658
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]1CCCCN(S(=O)(=O)c2c(C)cc(C)cc2C)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL277658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOLIYILUYWKKNC-ZRBLBEILSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
2.58
ALogP
6
HBA
4
HBD
144.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.64
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 2.3 | nM | 8.64 | Inhibition of MMP-1 (human fibroblast collagenase) | 10340614 |
| Stromelysin-1 | Ki | = | 15.0 | nM | 7.82 | Inhibition of MMP-3 (human fibroblast stromelysin) | 10340614 |
| Homo sapiens | IC50 | = | 1600.0 | nM | 5.8 | Compound was tested for its ability to suppress the release of TNF-alpha (TNF-WB... | 10340614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10340614 | 10.1016/s0960-894x(99)00178-x | Interstitial collagenase | 1 |
| 10340614 | 10.1016/s0960-894x(99)00178-x | Stromelysin-1 | 1 |
| 10340614 | 10.1016/s0960-894x(99)00178-x | Matrix metalloproteinase-9 | 1 |
| 10340614 | 10.1016/s0960-894x(99)00178-x | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine