Compound Detail
CHEMBL250436
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CCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(C(C)=O)s2)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Basic Information
| ChEMBL ID | CHEMBL250436 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUHMEMLHQJXDJC-WMTXJRDZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
4.50
ALogP
6
HBA
2
HBD
94.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 3 CHEMBL3473 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 3 | IC50 | = | 3.3 | nM | 8.48 | Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mi... | 17418570 |
| Cytochrome P450 2D6 | IC50 | = | 140.0 | nM | 6.85 | 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 | 1 |
| 17418570 | 10.1016/j.bmcl.2007.03.065 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine