Compound Detail
CHEMBL180245
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Basic Information
| ChEMBL ID | CHEMBL180245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKBDATWDEJHFQS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
467.5
MW (Da)
1.59
ALogP
7
HBA
2
HBD
125.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.44 | 6.44 | 363.0 | 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 | = | 35.0 | nM | 7.46 | Inhibitory concentration against TNF-alpha converting enzyme at 1 uM | 15745814 |
| Collagenase 3 | IC50 | = | 363.0 | nM | 6.44 | Inhibitory concentration against Matrix metalloprotease-13 at 1 uM | 15745814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Interstitial collagenase | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Collagenase 3 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 15745814 | 10.1016/j.bmcl.2005.01.053 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine