Compound Detail
CHEMBL114878
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O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
Basic Information
| ChEMBL ID | CHEMBL114878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCWWOMJWYGNKJF-IARZGTGTSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
772.7
MW (Da)
3.39
ALogP
8
HBA
6
HBD
178.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.34
IC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | Ki | 6.57 | 6.57 | 272.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | Ki | = | 4.6 | nM | 8.34 | Inhibition of porcine TNF-alpha converting enzyme(pTACE). | 11585440 |
| Macrophage metalloelastase | Ki | = | 35.0 | nM | 7.46 | Inhibition of matrix metalloprotease-12 | 11585440 |
| Homo sapiens | IC50 | = | 180.0 | nM | 6.75 | Inhibition of TNF-alpha release in LPS-stimulated human whole blood assay(WBA) | 11585440 |
| Neutrophil collagenase | Ki | = | 272.0 | nM | 6.57 | Inhibition of matrix metalloprotease-8 | 11585440 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585440 | 10.1021/jm0155502 | Homo sapiens | 2 |
| 11585440 | 10.1021/jm0155502 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 11585440 | 10.1021/jm0155502 | Interstitial collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | 72 kDa type IV collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-9 | 1 |
| 11585440 | 10.1021/jm0155502 | Stromelysin-1 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrilysin | 1 |
| 11585440 | 10.1021/jm0155502 | Neutrophil collagenase | 1 |
| 11585440 | 10.1021/jm0155502 | Stromelysin-2 | 1 |
| 11585440 | 10.1021/jm0155502 | Macrophage metalloelastase | 1 |
| 11585440 | 10.1021/jm0155502 | Collagenase 3 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-14 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-15 | 1 |
| 11585440 | 10.1021/jm0155502 | Matrix metalloproteinase-16 | 1 |
Data from ChEMBL 36 via Core Engine