Compound Detail
CHEMBL254355
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O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC([C@@H](CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL254355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXZARDUIYCLEFF-IQKOXAACSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.08
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.62 | 8.54 | 2.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 2.4 | nM | 8.62 | Binding affinity at human CCR2 receptor | 18487045 |
| C-C chemokine receptor type 2 | IC50 | = | 3.5 | nM | 8.46 | Antagonist activity at CCR2 receptor expressed in THP1 cells assessed as MCP-1-i... | 18487045 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18487045 | 10.1016/j.bmcl.2008.05.010 | C-C chemokine receptor type 2 | 2 |
| 20223662 | 10.1016/j.bmcl.2010.02.072 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine