Compound Detail
CHEMBL229316
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C[C@H]1CN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2csc(N)n2)CCC12C=Cc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL229316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWMKRGFJHUIINF-TUAJMSPBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
608.6
MW (Da)
6.86
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 1.3 | nM | 8.89 | Displacement of [125I]MCP1 from human 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 | 1 |
Data from ChEMBL 36 via Core Engine