Compound Detail
CHEMBL380439
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Basic Information
| ChEMBL ID | CHEMBL380439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHTYCRVVDNRZDY-HNNXBMFYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
2.26
ALogP
6
HBA
2
HBD
95.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 7.0 | nM | 8.15 | Inhibition of MMP1 | 16426848 |
| Collagenase 3 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of MMP13 | 16426848 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of TACE | 16426848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Disintegrin and metalloproteinase domain-containing protein 17 | 3 |
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Interstitial collagenase | 1 |
| 16426848 | 10.1016/j.bmcl.2005.12.020 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine