Compound Detail
CHEMBL456019
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CCN(C(=O)Cc1ccc(OC)cc1)[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL456019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UGRYBQQJOKDQHB-CIXDGQAGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.7
MW (Da)
5.13
ALogP
4
HBA
1
HBD
61.9
PSA (Ų)
0.45
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 5 CHEMBL274 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.61 | 6.61 | 248.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 5 | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at human recombinant CCR5 expressed in human HeLa-P4 cells a... | 19171484 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 248.0 | nM | 6.61 | Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells | 19171484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19171484 | 10.1016/j.bmcl.2009.01.009 | No relevant target | 2 |
| 19171484 | 10.1016/j.bmcl.2009.01.009 | C-C chemokine receptor type 5 | 1 |
| 19171484 | 10.1016/j.bmcl.2009.01.009 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19171484 | 10.1016/j.bmcl.2009.01.009 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine