Compound Detail
CHEMBL240854
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
Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL240854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MXSTVAAIMVPNIF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
2.77
ALogP
8
HBA
3
HBD
133.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.57
IC50 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of porcine TACE | 17027261 |
| 72 kDa type IV collagenase | Ki | = | 2700.0 | nM | 5.57 | Inhibition of MMP2 | 17027261 |
| Macrophage metalloelastase | Ki | = | 4100.0 | nM | 5.39 | Inhibition of MMP12 | 17027261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | 72 kDa type IV collagenase | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Stromelysin-1 | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Matrilysin | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Macrophage metalloelastase | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Unchecked | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Blood | 1 |
Data from ChEMBL 36 via Core Engine