Compound Detail
CHEMBL3589950
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COc1ccc2c(c1)CCOC21CCN(CCC(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL3589950 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBPGVGKLUHRKDA-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
6.35
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 5.33 | 5.33 | 4630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 353.0 | nM | 6.45 | Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as in... | 25766632 |
| C-C chemokine receptor type 2 | IC50 | = | 4630.0 | nM | 5.33 | Antagonist activity against mouse CCR2B expressed in human U2OS cells co-express... | 25766632 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25766632 | 10.1016/j.bmc.2015.02.019 | C-C chemokine receptor type 2 | 3 |
Data from ChEMBL 36 via Core Engine