Compound Detail
CHEMBL2113080
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O=C(Nc1ccc2c(c1)CCN2)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL2113080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIEDRDQDSGAHQW-JEYPMZLKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
5.43
ALogP
3
HBA
3
HBD
56.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expre... | 15771462 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771462 | 10.1021/jm049530m | C-C chemokine receptor type 3 | 1 |
Data from ChEMBL 36 via Core Engine