Compound Detail
CHEMBL81927
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COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL81927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQHKQRXAVNDAFY-UWXQCODUSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
889.6
MW (Da)
8.03
ALogP
8
HBA
2
HBD
134.7
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.15
IC50 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | Ki | 10.15 | 9.4833 | 0.1 | 3 |
| Cathepsin D CHEMBL2581 | IC50 | 9.15 | 8.11 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | Ki | = | 0.07 | nM | 10.15 | Binding affinity af the compound towards cathepsin D | 16220977 |
| Cathepsin D | IC50 | = | 0.7 | nM | 9.15 | Inhibitory activity against human liver Cathepsin D using Cathepsin D assay. | 10498202 |
| Cathepsin D | Ki | = | 0.7 | nM | 9.15 | Inhibition of cathepsin D (unknown origin) | 25086681 |
| Cathepsin D | Ki | = | 0.7 | nM | 9.15 | Inhibition of human liver Cathepsin D using (Ac-Glu-Glu(Edans)-Lys-Pro-Ile-Cys-P... | 33271453 |
| Cathepsin D | IC50 | = | 85.0 | nM | 7.07 | Inhibition of cathepsin D (unknown origin) | 25086681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25086681 | 10.1016/j.bmcl.2014.07.054 | Cathepsin D | 3 |
| 10498202 | 10.1016/s0960-894x(99)00433-3 | Cathepsin D | 1 |
| 16220977 | 10.1021/jm050224y | Cathepsin D | 1 |
| 33271453 | 10.1016/j.bmc.2020.115879 | Cathepsin D | 1 |
Data from ChEMBL 36 via Core Engine