Compound Detail
CHEMBL1092941
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CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cc(F)cc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL1092941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFEUENDJIZXPKO-KIKDMBQDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
4.53
ALogP
5
HBA
1
HBD
86.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 0.8 | nM | 9.1 | Displacement of [125I]-MCP1 from CCR2 in human THP1 cells after 30 mins | 20346664 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of human ERG by FLIPR assay | 20346664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Caco-2 | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | Liver microsomes | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | C-C chemokine receptor type 3 | 1 |
| 20346664 | 10.1016/j.bmcl.2010.03.035 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine