Compound Detail
CHEMBL145684
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CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1ccc(C(=O)O)cc1)C(=O)NO)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL145684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPMOOSCCVXWNFA-IXDOHACOSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
0.48
ALogP
7
HBA
6
HBD
191.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.49 | 6.925 | 3.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 3.2 | nM | 8.49 | Inhibitory activity against Tumor necrosis factor alpha-converting enzyme (TACE)... | 10579851 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of TNF(tumor necrosis factor) in human blood | 10579851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10579851 | 10.1021/jm990377j | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
Data from ChEMBL 36 via Core Engine