Compound Detail
CHEMBL253261
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COCCOC(=O)N1CCC(C(C(=O)O)N(Cc2cccnc2)S(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL253261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APXZBXMVEOBZDS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
3.90
ALogP
8
HBA
1
HBD
135.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 3.02 | nM | 8.52 | Inhibition of MMP13 | 17275314 |
| Neutrophil collagenase | IC50 | = | 3.236 | nM | 8.49 | Inhibition of MMP8 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Neutrophil collagenase | 1 |
Data from ChEMBL 36 via Core Engine