Compound Detail
CHEMBL1935298
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COCc1nc(-c2ccc3oc4cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc4c3c2)no1
Basic Information
| ChEMBL ID | CHEMBL1935298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRYNGPSRPGKXBU-IBGZPJMESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.17
ALogP
8
HBA
2
HBD
144.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage metalloelastase CHEMBL4393 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage metalloelastase | IC50 | = | 1.9 | nM | 8.72 | Inhibition of human MMP-12 | 22153340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22153340 | 10.1016/j.bmcl.2011.11.046 | Macrophage metalloelastase | 1 |
| 22153340 | 10.1016/j.bmcl.2011.11.046 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine