Compound Detail
CHEMBL395880
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Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL395880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMMBVZGWJZFRLY-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
594.6
MW (Da)
0.53
ALogP
9
HBA
3
HBD
167.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.99
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 5.99 | 5.99 | 1020.0 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | Ki | 5.66 | 5.66 | 2170.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of porcine TACE | 17027261 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of pig TACE | 18790648 |
| Macrophage metalloelastase | Ki | = | 1020.0 | nM | 5.99 | Inhibition of MMP12 | 17027261 |
| Macrophage metalloelastase | Ki | = | 1020.0 | nM | 5.99 | Inhibition of MMP12 | 18790648 |
| 72 kDa type IV collagenase | Ki | = | 2170.0 | nM | 5.66 | Inhibition of MMP2 | 17027261 |
| 72 kDa type IV collagenase | Ki | = | 2170.0 | nM | 5.66 | Inhibition of MMP2 | 18790648 |
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 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Unchecked | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Macrophage metalloelastase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Stromelysin-1 | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | 72 kDa type IV collagenase | 1 |
| 18790648 | 10.1016/j.bmc.2008.08.058 | Matrilysin | 1 |
Data from ChEMBL 36 via Core Engine