Compound Detail
CHEMBL308305
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Basic Information
| ChEMBL ID | CHEMBL308305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRWJUWNAJTZLAE-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
3.21
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 6.26 | 6.26 | 549.5 | 3 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 6.19 | 6.19 | 645.6 | 2 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.19 | 6.19 | 639.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 555.0 | nM | 6.26 | Inhibitory activity against Matrix metalloprotease-13 | 11206467 |
| Collagenase 3 | IC50 | = | 555.0 | nM | 6.26 | Inhibition of Matrix metalloprotease-13 | 11206468 |
| Collagenase 3 | IC50 | = | 549.54 | nM | 6.26 | Inhibition of MMP13 | 17275314 |
| Interstitial collagenase | IC50 | = | 639.0 | nM | 6.19 | Inhibitory activity against Matrix metalloprotease-1 | 11206467 |
| Matrix metalloproteinase-9 | IC50 | = | 650.0 | nM | 6.19 | Inhibitory activity against Matrix metalloprotease-9 | 11206467 |
| Matrix metalloproteinase-9 | IC50 | = | 645.65 | nM | 6.19 | Inhibition of MMP9 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Interstitial collagenase | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Matrix metalloproteinase-9 | 1 |
| 11206467 | 10.1016/s0960-894x(00)00642-9 | Collagenase 3 | 1 |
| 11206468 | 10.1016/s0960-894x(00)00644-2 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Matrix metalloproteinase-9 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine