Compound Detail
CHEMBL1834418
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Basic Information
| ChEMBL ID | CHEMBL1834418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJLYTRGAMWVKBZ-IJHRGXPZSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
2.76
ALogP
7
HBA
3
HBD
124.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.255 | hr | Homo sapiens |
| T1/2 | 0.4183 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | Ki | = | 62.0 | nM | 7.21 | Inhibition of human recombinant MMP2 assessed as hydrolysis of MOCAcPLGLA2pr(Dnp... | 21866961 |
| Matrix metalloproteinase-9 | Ki | = | 1600.0 | nM | 5.8 | Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of ... | 21866961 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21866961 | 10.1021/jm200566e | Blood | 2 |
| 21866961 | 10.1021/jm200566e | No relevant target | 2 |
| 21866961 | 10.1021/jm200566e | Matrix metalloproteinase-9 | 1 |
| 21866961 | 10.1021/jm200566e | 72 kDa type IV collagenase | 1 |
| 21866961 | 10.1021/jm200566e | Plasma | 1 |
Data from ChEMBL 36 via Core Engine