Compound Detail
CHEMBL235997
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Basic Information
| ChEMBL ID | CHEMBL235997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUIVGJHXTSUZJO-PZJWPPBQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
1.95
ALogP
6
HBA
4
HBD
112.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.2 | 8.2 | 6.3 | 2 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Blood CHEMBL613416 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of pig TACE | 17276676 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 6.3 | nM | 8.2 | Inhibition of pig TACE | 18061445 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 75.0 | nM | 7.12 | Inhibition of TACE in human whole blood | 17276676 |
| Blood | IC50 | = | 75.0 | nM | 7.12 | Inhibition of LPS-stimulated TNFalpha release in human whole blood | 18061445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17276676 | 10.1016/j.bmcl.2007.01.041 | Disintegrin and metalloproteinase domain-containing protein 17 | 2 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Blood | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Interstitial collagenase | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Matrix metalloproteinase-9 | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | 72 kDa type IV collagenase | 1 |
| 18061445 | 10.1016/j.bmcl.2007.11.059 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine