Compound Detail
CHEMBL429112
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Cc1cc(COc2ccc(C(=O)NC3CN(S(C)(=O)=O)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL429112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IANBHIHXRLTEEH-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
0.85
ALogP
8
HBA
3
HBD
163.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.44
Ki 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3332 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Macrophage metalloelastase CHEMBL4393 | Ki | 5.89 | 5.89 | 1290.0 | 1 |
| Collagenase 3 CHEMBL280 | Ki | 5.43 | 5.43 | 3720.0 | 1 |
| Blood CHEMBL613416 | IC50 | 4.9 | 4.9 | 12600.0 | 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 | = | 36.0 | nM | 7.44 | Inhibition of porcine TACE | 17027261 |
| Macrophage metalloelastase | Ki | = | 1290.0 | nM | 5.89 | Inhibition of MMP12 | 17027261 |
| Collagenase 3 | Ki | = | 3720.0 | nM | 5.43 | Inhibition of MMP13 | 17027261 |
| Blood | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of LPS-stimulated TNFalpha production in human whole blood | 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 | 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 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | 72 kDa type IV collagenase | 1 |
| 17027261 | 10.1016/j.bmcl.2006.09.048 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine