Compound Detail
CHEMBL484262
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Basic Information
| ChEMBL ID | CHEMBL484262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBCCMNOZBPHYAJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
2.26
ALogP
8
HBA
2
HBD
122.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 6.18 | 6.18 | 664.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 5.64 | 5.64 | 2277.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 4.43 | 4.43 | 37300.0 | 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 | = | 2.2 | nM | 8.66 | Inhibition of TACE | 18790648 |
| 72 kDa type IV collagenase | IC50 | = | 664.0 | nM | 6.18 | Inhibition of MMP2 | 18790648 |
| Collagenase 3 | IC50 | = | 2277.0 | nM | 5.64 | Inhibition of MMP13 | 18790648 |
| Matrix metalloproteinase-9 | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of MMP9 | 18790648 |
| Matrix metalloproteinase-14 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of MMP14 | 18790648 |
| Interstitial collagenase | IC50 | = | 37300.0 | nM | 4.43 | Inhibition of MMP1 | 18790648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-14 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrix metalloproteinase-9 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Collagenase 3 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine