Compound Detail
CHEMBL495368
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CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL495368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGIOQDYTHUIYCG-CTNGQTDRSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
480.5
MW (Da)
5.30
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
Ki 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 8.34 | 7.795 | 4.6 | 2 |
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 4.6 | nM | 8.34 | Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells | 19237282 |
| C-C chemokine receptor type 2 | Ki | = | 6.8 | nM | 8.17 | Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cel... | 24028535 |
| C-C chemokine receptor type 2 | IC50 | = | 55.98 | nM | 7.25 | Antagonist activity at CCR2 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24028535 | 10.1021/jm4011737 | C-C chemokine receptor type 2 | 2 |
| 19237282 | 10.1016/j.bmcl.2008.12.050 | C-C chemokine receptor type 2 | 1 |
| - | 10.1007/s00044-010-9501-4 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine