Compound Detail
CHEMBL3086043
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O=C(NC(c1ccc(Cl)cc1)c1ncccn1)[C@@H]1CC[C@@H](N2CCOCC2)C[C@H]1c1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL3086043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFBVQKSJPHIBDN-DYXQDRAXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.9
MW (Da)
5.38
ALogP
5
HBA
1
HBD
67.3
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 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 24157366 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 24157366 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human ERG | 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine