Compound Detail
CHEMBL251079
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CC(=O)c1sc(NC(=O)N[C@@H]2CNCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Basic Information
| ChEMBL ID | CHEMBL251079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYZPVKYKKLUOPV-JAXLGGSGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
3.85
ALogP
6
HBA
3
HBD
86.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 10.12 | 9.4 | 0.1 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.25 | 4.25 | 56000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 0.075 | nM | 10.12 | Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosi... | 17418570 |
| C-C chemokine receptor type 3 | IC50 | = | 2.1 | nM | 8.68 | Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mi... | 17418570 |
| Cytochrome P450 2D6 | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of human recombinant CYP2D6 | 17418570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17418570 | 10.1016/j.bmcl.2007.03.065 | C-C chemokine receptor type 3 | 2 |
| 17418570 | 10.1016/j.bmcl.2007.03.065 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine