Compound Detail
CHEMBL494019
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CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3ccccc32)C1
Basic Information
| ChEMBL ID | CHEMBL494019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYRQKVPZQIKPRY-KYPFDINASA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
512.5
MW (Da)
6.81
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.11
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | Ki | 7.3 | 7.3 | 50.0 | 2 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.11 | 7.11 | 76.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | Ki | = | 50.0 | nM | 7.3 | Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cel... | 24028535 |
| C-C chemokine receptor type 2 | Ki | = | 50.0 | nM | 7.3 | Displacement of 0.1 nM [125I]CCL2 from human CCR2 expressing human U2OS cell mem... | 25666912 |
| C-C chemokine receptor type 2 | IC50 | = | 77.0 | nM | 7.11 | Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells | 19237282 |
| C-C chemokine receptor type 2 | IC50 | = | 76.91 | nM | 7.11 | Antagonist activity at CCR2 (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24028535 | 10.1021/jm4011737 | C-C chemokine receptor type 2 | 3 |
| 25666912 | 10.1016/j.ejmech.2015.01.063 | 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 |
| 25666912 | 10.1016/j.ejmech.2015.01.063 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine