Compound Detail
CHEMBL1801422
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Basic Information
| ChEMBL ID | CHEMBL1801422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHIRJJYNGRGHQQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.48
ALogP
8
HBA
2
HBD
114.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 9.14 | 9.14 | 0.7 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 28403.29 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of human MMP13 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
| 72 kDa type IV collagenase | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-... | 20726512 |
| Matrix metalloproteinase-14 | IC50 | = | 0.73 | nM | 9.14 | Inhibition of human MMP14 assessed as cleavage of fluorogenic peptide MCAPro-Leu... | 20726512 |
| Interstitial collagenase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage o... | 20726512 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20726512 | 10.1021/jm100669j | Rattus norvegicus | 2 |
| 20726512 | 10.1021/jm100669j | Matrix metalloproteinase-14 | 1 |
| 20726512 | 10.1021/jm100669j | Collagenase 3 | 1 |
| 20726512 | 10.1021/jm100669j | Matrix metalloproteinase-9 | 1 |
| 20726512 | 10.1021/jm100669j | 72 kDa type IV collagenase | 1 |
| 20726512 | 10.1021/jm100669j | Interstitial collagenase | 1 |
Data from ChEMBL 36 via Core Engine