Compound Detail
CHEMBL29976
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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCCC1)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL29976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXLMMZHXXOWCDY-OWCLPIDISA-N |
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
2.24
ALogP
4
HBA
4
HBD
107.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 9.0 | 7.03 | 1.0 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2087.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 875.81 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 1.0 | nM | 9.0 | Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)... | 10579851 |
| Interstitial collagenase | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against MMP-1 (Matrix metalloprotease-1) | 10579851 |
| Neutrophil collagenase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of MMP-8 (matrix metalloprotease-8) | 10579851 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of TNF(tumor necrosis factor) in human blood | 10579851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871766 | 10.1016/s0960-894x(98)00218-2 | Rattus norvegicus | 5 |
| 10579851 | 10.1021/jm990377j | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 9871766 | 10.1016/s0960-894x(98)00218-2 | Interstitial collagenase | 1 |
| 9871766 | 10.1016/s0960-894x(98)00218-2 | 72 kDa type IV collagenase | 1 |
| 9871766 | 10.1016/s0960-894x(98)00218-2 | Stromelysin-1 | 1 |
| 9871766 | 10.1016/s0960-894x(98)00218-2 | Matrilysin | 1 |
| 9871766 | 10.1016/s0960-894x(98)00218-2 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 10579851 | 10.1021/jm990377j | Interstitial collagenase | 1 |
| 10579851 | 10.1021/jm990377j | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine