Compound Detail
CHEMBL3577941
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CC(C)N(C)[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](COc2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL3577941 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYUCUQIVOVVIPO-FJIJXJHWSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.51
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.39 | 7.255 | 41.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at... | 25893046 |
| C-C chemokine receptor type 2 | IC50 | = | 76.0 | nM | 7.12 | Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-in... | 25893046 |
| Cytochrome P450 2D6 | IC50 | = | 730.0 | nM | 6.14 | Inhibition of CYP2D6 (unknown origin) | 25893046 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay | 25893046 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25893046 | 10.1021/ml500505q | C-C chemokine receptor type 2 | 2 |
| 25893046 | 10.1021/ml500505q | Liver microsome | 1 |
| 25893046 | 10.1021/ml500505q | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 25893046 | 10.1021/ml500505q | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine