Compound Detail
CHEMBL3086029
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O=C([C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1)N1CC(c2ccccc2)(c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL3086029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYAVTZWBGCXXFI-OCBJUFRSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.5
MW (Da)
5.86
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 24157366 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 6.6 | nM | 8.18 | Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 24157366 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human ERG | 24157366 |
| Cannabinoid receptor 1 | IC50 | = | 8600.0 | nM | 5.07 | Inhibition of human CB1 receptor | 24157366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Lysosomal Pro-X carboxypeptidase | 2 |
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Cannabinoid receptor 1 | 1 |
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine