Compound Detail
CHEMBL24347
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CNC(=O)[C@@H]1CCCCN(S(=O)(=O)c2ccc(N)cc2)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL24347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQHRPJHBPQDYML-HBMCJLEFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
1.24
ALogP
7
HBA
5
HBD
170.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.8
IC50 1 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 7.0 | 7.0 | 99.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | Ki | = | 1.6 | nM | 8.8 | Inhibition of MMP-9 (matrix metalloprotease-9, gelatinase B) | 10340614 |
| Stromelysin-1 | Ki | = | 99.0 | nM | 7.0 | Inhibition of MMP-3 (human fibroblast stromelysin) | 10340614 |
| Homo sapiens | IC50 | = | 950.0 | nM | 6.02 | 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