Compound Detail
CHEMBL115168
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Basic Information
| ChEMBL ID | CHEMBL115168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJVJJZDVWOYTNM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
426.9
MW (Da)
2.47
ALogP
6
HBA
3
HBD
114.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 9.7 | nM | 8.01 | Inhibitory activity against matrix metalloprotease-13 (MMP-13) | 15177439 |
| Interstitial collagenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibitory activity against human matrix metalloprotease-1 (MMP-1) | 15177439 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Collagenase 3 | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Interstitial collagenase | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Matrix metalloproteinase (1 and 13) | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | No relevant target | 1 |
| 15177439 | 10.1016/j.bmcl.2004.04.083 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine