Compound Detail
CHEMBL1651847
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Basic Information
| ChEMBL ID | CHEMBL1651847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXWKQAHPQICDHI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
1.30
ALogP
6
HBA
0
HBD
77.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.05 | 7.05 | 90.0 | 2 |
| Matrix metalloproteinase-14 CHEMBL3869 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 4.92 | 4.92 | 12000.0 | 2 |
| Matrilysin CHEMBL4073 | Ki | 4.58 | 4.58 | 26000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.17 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.53 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 90.0 | nM | 7.05 | Inhibition of MMP2 by substrate hydrolysis based fluorescence spectrophotometry | 24900296 |
| 72 kDa type IV collagenase | Ki | = | 90.0 | nM | 7.05 | Competitive inhibition of human MMP-2 assessed as inhibition constant | 34157437 |
| Matrix metalloproteinase-14 | Ki | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant MMP14 catalytic domain by substrate hydrolysis b... | 24900296 |
| Matrix metalloproteinase-9 | Ki | = | 12000.0 | nM | 4.92 | Inhibition of human recombinant MMP9 catalytic domain by substrate hydrolysis ba... | 24900296 |
| Matrix metalloproteinase-9 | Ki | = | 12000.0 | nM | 4.92 | Competitive inhibition of human MMP-9 assessed as inhibition constant | 34157437 |
| Matrilysin | Ki | = | 26000.0 | nM | 4.58 | Inhibition of human recombinant MMP7 catalytic domain by substrate hydrolysis ba... | 24900296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900296 | 10.1021/ml100254e | 72 kDa type IV collagenase | 3 |
| 24900296 | 10.1021/ml100254e | Matrilysin | 3 |
| 24900296 | 10.1021/ml100254e | Matrix metalloproteinase-9 | 3 |
| 24900296 | 10.1021/ml100254e | Matrix metalloproteinase-14 | 3 |
| 24900296 | 10.1021/ml100254e | Liver microsomes | 2 |
| 24900296 | 10.1021/ml100254e | Stromelysin-1 | 1 |
| 24900296 | 10.1021/ml100254e | Interstitial collagenase | 1 |
| 24900296 | 10.1021/ml100254e | No relevant target | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | 72 kDa type IV collagenase | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | Matrix metalloproteinase-9 | 1 |
| 34157437 | 10.1016/j.ejmech.2021.113623 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine