Compound Detail
CHEMBL100805
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL100805 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYVVUCAHUUIYFV-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.95
ALogP
6
HBA
3
HBD
113.4
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Collagenase 3 CHEMBL280 | IC50 | 7.19 | 7.19 | 65.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Interstitial collagenase CHEMBL332 | IC50 | 5.54 | 5.54 | 2850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of Matrix metalloprotease-2 | 11212095 |
| Matrix metalloproteinase-9 | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Matrix metalloprotease-9 | 11212095 |
| Collagenase 3 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of Matrix metalloprotease-13 | 11212095 |
| Stromelysin-1 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of Matrix metalloprotease-3 | 11212095 |
| Interstitial collagenase | IC50 | = | 2850.0 | nM | 5.54 | Inhibition of Matrix metalloprotease-1 | 11212095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212095 | 10.1016/s0960-894x(00)00646-6 | Interstitial collagenase | 1 |
| 11212095 | 10.1016/s0960-894x(00)00646-6 | 72 kDa type IV collagenase | 1 |
| 11212095 | 10.1016/s0960-894x(00)00646-6 | Stromelysin-1 | 1 |
| 11212095 | 10.1016/s0960-894x(00)00646-6 | Matrix metalloproteinase-9 | 1 |
| 11212095 | 10.1016/s0960-894x(00)00646-6 | Collagenase 3 | 1 |
| 11212095 | 10.1016/s0960-894x(00)00646-6 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine