Compound Detail
CHEMBL322433
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Basic Information
| ChEMBL ID | CHEMBL322433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVAYQDCPVGCOHV-MRXNPFEDSA-N |
4
Targets
8
Activities
1
Assay Types
5
PK Parameters
10
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
1.55
ALogP
5
HBA
2
HBD
99.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 9.0 | 9.0 | 1.0 | 2 |
| Collagenase 3 CHEMBL280 | Ki | 8.52 | 8.52 | 3.0 | 2 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 8.0 | 8.0 | 10.0 | 2 |
| Interstitial collagenase CHEMBL332 | Ki | 5.96 | 5.96 | 1085.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1364.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1769.15 | ng.hr.mL-1 | Mus musculus |
| CL | 93.33 | mL.min-1.kg-1 | Mus musculus |
| F | 43.0 | % | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 1.0 | nM | 9.0 | Inhibition of recombinant human Matrix metalloprotease-2 | 15163180 |
| 72 kDa type IV collagenase | Ki | = | 1.0 | nM | 9.0 | Inhibition of MMP-2 (unknown origin) | 38911171 |
| Collagenase 3 | Ki | = | 3.0 | nM | 8.52 | Inhibition of recombinant human Matrix metalloprotease-13 | 15163180 |
| Collagenase 3 | Ki | = | 3.0 | nM | 8.52 | Inhibition of MMP-13 (unknown origin) | 38911171 |
| Matrix metalloproteinase-9 | Ki | = | 10.0 | nM | 8.0 | Inhibition of recombinant human Matrix metalloprotease-9 | 15163180 |
| Matrix metalloproteinase-9 | Ki | = | 10.0 | nM | 8.0 | Inhibition of MMP-9 (unknown origin) | 38911171 |
| Interstitial collagenase | Ki | = | 1085.0 | nM | 5.96 | Inhibition of recombinant human Matrix metalloprotease-1 | 15163180 |
| Interstitial collagenase | Ki | = | 1085.0 | nM | 5.96 | Inhibition of MMP-1 (unknown origin) | 38911171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15163180 | 10.1021/jm049833g | Mus musculus | 6 |
| 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 |
| 15163180 | 10.1021/jm049833g | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 38911171 | 10.1039/d3md00653k | Interstitial collagenase | 1 |
| 38911171 | 10.1039/d3md00653k | 72 kDa type IV collagenase | 1 |
| 38911171 | 10.1039/d3md00653k | Matrix metalloproteinase-9 | 1 |
| 38911171 | 10.1039/d3md00653k | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine