Compound Detail
CHEMBL100754
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Basic Information
| ChEMBL ID | CHEMBL100754 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMALBPMZEURNBK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
346.4
MW (Da)
1.76
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.54 | 7.54 | 28.5 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 6.69 | 6.69 | 206.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 6.35 | 6.35 | 446.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 28.5 | nM | 7.54 | Inhibition of recombinant human Matrix metalloprotease-2 | 15163180 |
| Collagenase 3 | Ki | = | 206.0 | nM | 6.69 | Inhibition of recombinant human Matrix metalloprotease-13 | 15163180 |
| Matrix metalloproteinase-9 | Ki | = | 446.7 | nM | 6.35 | Inhibition of recombinant human Matrix metalloprotease-9 | 15163180 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163180 | 10.1021/jm049833g | Interstitial collagenase | 1 |
| 15163180 | 10.1021/jm049833g | 72 kDa type IV collagenase | 1 |
| 15163180 | 10.1021/jm049833g | Matrix metalloproteinase-9 | 1 |
| 15163180 | 10.1021/jm049833g | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine