Compound Detail
CHEMBL94467
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Basic Information
| ChEMBL ID | CHEMBL94467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMDGEXDQWGEALM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
3.19
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
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 |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 35.0 | nM | 7.46 | 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluor... | 11133099 |
| Collagenase 3 | IC50 | = | 900.0 | nM | 6.05 | 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluo... | 11133099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133099 | 10.1016/s0960-894x(00)00584-9 | 72 kDa type IV collagenase | 1 |
| 11133099 | 10.1016/s0960-894x(00)00584-9 | Collagenase 3 | 1 |
| 11133099 | 10.1016/s0960-894x(00)00584-9 | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine