Compound Detail
CHEMBL378784
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CN(C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL378784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWGQDPWKPYZEEH-SFHVURJKSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
4.37
ALogP
3
HBA
2
HBD
44.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.14 | 6.122 | 720.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 650.0 | nM | 6.19 | Binding affinity to human NK1 receptor | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 720.0 | nM | 6.14 | Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 720.0 | nM | 6.14 | Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells | 16870431 |
| C-C chemokine receptor type 2 | IC50 | = | 770.0 | nM | 6.11 | Displacement of [125I]MCP1 from human CCR2 expressed in CHO cells | 16698264 |
| C-C chemokine receptor type 2 | IC50 | = | 770.0 | nM | 6.11 | Antagonist activity at human CCR2b receptor | 18258426 |
| C-C chemokine receptor type 2 | IC50 | = | 776.25 | nM | 6.11 | Antagonist activity at human CCR2b receptor | 18258426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18258426 | 10.1016/j.bmcl.2008.01.023 | C-C chemokine receptor type 2 | 2 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | Substance-P receptor | 1 |
| 16698264 | 10.1016/j.bmcl.2006.04.045 | C-C chemokine receptor type 2 | 1 |
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 2 | 1 |
| 16870431 | 10.1016/j.bmcl.2006.07.011 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine