Compound Detail
CHEMBL3086048
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O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL3086048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHIVYCWZQDBZIS-FCEKVYKBSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.5
MW (Da)
5.94
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 36.0 | % | Mus musculus |
| Fu | 0.032 | - | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 2.5 | nM | 8.6 | Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 24157366 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 12.0 | nM | 7.92 | Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 24157366 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 530.0 | nM | 6.28 | Inhibition of human ERG | 24157366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Mus musculus | 3 |
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Lysosomal Pro-X carboxypeptidase | 2 |
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Plasma | 1 |
| 24157366 | 10.1016/j.bmcl.2013.09.094 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine