Compound Detail
CHEMBL249057
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CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Basic Information
| ChEMBL ID | CHEMBL249057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRBQOVMCXICGDZ-QKNQBKEWSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
3.28
ALogP
7
HBA
2
HBD
108.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 9.05 | 8.985 | 0.9 | 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 | = | 0.9 | nM | 9.05 | Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosi... | 17418570 |
| C-C chemokine receptor type 3 | IC50 | = | 1.2 | nM | 8.92 | Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mi... | 17418570 |
| Cytochrome P450 2D6 | IC50 | = | 2100.0 | nM | 5.68 | 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