Compound Detail
CHEMBL3589839
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O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3589839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLKRKXJNMABFNP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
5.68
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.50
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 6.17 | 6.17 | 684.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL5412 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 684.0 | nM | 6.17 | Antagonist activity against human CCR2B expressed in Chem-1 cells assessed as in... | 25766632 |
| C-C chemokine receptor type 2 | IC50 | = | 24000.0 | nM | 4.62 | 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