Compound Detail
CHEMBL101789
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Basic Information
| ChEMBL ID | CHEMBL101789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBJDUGZISLIDRA-QGZVFWFLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
394.9
MW (Da)
2.81
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | Ki | 6.5 | 6.5 | 318.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | Ki | = | 318.0 | nM | 6.5 | Inhibition of recombinant human Matrix metalloprotease-1 | 15163180 |
| Interstitial collagenase | Ki | = | 318.0 | nM | 6.5 | Inhibition of MMP-1 (unknown origin) | 38911171 |
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 |
| 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