Compound Detail
CHEMBL438128
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C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(NC(=O)Cc3ccccc3)n2)CC[C@]12C=Cc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL438128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UXWASFWFYFPAIK-ZDOBVXEZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
726.8
MW (Da)
8.46
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 19.0 | nM | 7.72 | Displacement of [125I]MCP1 from human CCR2 expressed in monocytes | 17092717 |
| C-C chemokine receptor type 2 | IC50 | = | 165.0 | nM | 6.78 | Displacement of [125I]MCP1 from mouse CCR2 expressed in monocytes | 17092717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17092717 | 10.1016/j.bmcl.2006.10.059 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine