Compound Detail
CHEMBL270582
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CC(=O)c1cc(NC(=O)N[C@H](C)CCN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
Basic Information
| ChEMBL ID | CHEMBL270582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXSAJAWQRXMZIP-NQIIRXRSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
4.07
ALogP
7
HBA
2
HBD
105.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 10.7 | 9.76 | 0.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.02 | nM | 10.7 | Antagonist activity at human CCR3 receptor in human eosinophil assessed as inhib... | 18096386 |
| C-C chemokine receptor type 3 | IC50 | = | 1.5 | nM | 8.82 | Displacement of [125I]eotaxin from human CCR3 receptor expressed in CHO cells | 18096386 |
| Cytochrome P450 2D6 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of CYP2D6 | 18096386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18096386 | 10.1016/j.bmcl.2007.11.067 | C-C chemokine receptor type 3 | 2 |
| 18096386 | 10.1016/j.bmcl.2007.11.067 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine