Compound Detail
CHEMBL83209
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 | CHEMBL83209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URNFYSXQOHQAJN-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
3.06
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 8.89 | 8.89 | 1.3 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 7.55 | 7.55 | 28.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2767.59 | nM | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
| T1/2 | 0.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | 50 percent inhibition of human Matrix metalloprotease-2 by the cleavage of fluor... | 11133099 |
| 72 kDa type IV collagenase | IC50 | = | 1.3 | nM | 8.89 | Inhibition of MMP2 (unknown origin) | 23287054 |
| Collagenase 3 | IC50 | = | 28.0 | nM | 7.55 | 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluo... | 11133099 |
| Collagenase 3 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of MMP13 (unknown origin) | 23287054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11549451 | 10.1016/s0960-894x(01)00487-5 | Rattus norvegicus | 3 |
| 11133099 | 10.1016/s0960-894x(00)00584-9 | 72 kDa type IV collagenase | 1 |
| 11133099 | 10.1016/s0960-894x(00)00584-9 | Collagenase 3 | 1 |
| 11133099 | 10.1016/s0960-894x(00)00584-9 | Interstitial collagenase | 1 |
| 11549451 | 10.1016/s0960-894x(01)00487-5 | Interstitial collagenase | 1 |
| 11549451 | 10.1016/s0960-894x(01)00487-5 | 72 kDa type IV collagenase | 1 |
| 11549451 | 10.1016/s0960-894x(01)00487-5 | Collagenase 3 | 1 |
| 19821586 | 10.1021/jm900648x | Rattus norvegicus | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Macrophage metalloelastase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Interstitial collagenase | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Matrix metalloproteinase-9 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Stromelysin-1 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | Collagenase 3 | 1 |
| 23287054 | 10.1016/j.ejmech.2012.10.016 | 72 kDa type IV collagenase | 1 |
Data from ChEMBL 36 via Core Engine