Compound Detail
CHEMBL495202
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CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N[C@H]2CCOC[C@H]2C)C1
Basic Information
| ChEMBL ID | CHEMBL495202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWFVUZFXTNVVQX-DZUANBCISA-N |
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
5.55
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.0 | 6.46 | 100.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 375.84 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 306.6 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4.945 | ng.hr.mL-1 | Macaca mulatta |
| Cmax | 735.0 | nM | Rattus norvegicus |
| Cmax | 422.0 | nM | Canis lupus familiaris |
| Cmax | 4.0 | nM | Macaca mulatta |
| F | 42.0 | % | Rattus norvegicus |
| F | 28.0 | % | Canis lupus familiaris |
| F | 2.0 | % | Macaca mulatta |
| Tmax | 0.25 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Canis lupus familiaris |
| Tmax | 1.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 2 | IC50 | = | 100.0 | nM | 7.0 | Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of MCP1-i... | 20223662 |
| C-C chemokine receptor type 2 | IC50 | = | 1200.0 | nM | 5.92 | Displacement of [125I]MCP1 from human CCR2B receptor expressed in HEK293-EBNA ce... | 20223662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19237282 | 10.1016/j.bmcl.2008.12.050 | Rattus norvegicus | 4 |
| 19237282 | 10.1016/j.bmcl.2008.12.050 | Canis familiaris | 4 |
| 19237282 | 10.1016/j.bmcl.2008.12.050 | Rhesus monkey | 4 |
| 20223662 | 10.1016/j.bmcl.2010.02.072 | C-C chemokine receptor type 2 | 2 |
Data from ChEMBL 36 via Core Engine