Compound Detail
CHEMBL283429
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CNC(=O)[C@@H]1CCCCN(S(=O)(=O)C(F)(F)F)CCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL283429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBONEAZKRBRCNC-ZNMIVQPWSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
1.12
ALogP
6
HBA
4
HBD
144.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
IC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Stromelysin-1 CHEMBL283 | Ki | 6.93 | 6.93 | 118.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 4.0 | nM | 8.4 | Inhibition of MMP-1 (human fibroblast collagenase) | 10340614 |
| Stromelysin-1 | Ki | = | 118.0 | nM | 6.93 | Inhibition of MMP-3 (human fibroblast stromelysin) | 10340614 |
| Homo sapiens | IC50 | = | 1300.0 | nM | 5.89 | 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