Compound Detail
CHEMBL213601
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C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12
Basic Information
| ChEMBL ID | CHEMBL213601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYXASHMZLWIZKY-VBHBFSRDSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
604.6
MW (Da)
7.96
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Monocyte CHEMBL614076 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| C-C chemokine receptor type 2 CHEMBL4015 | IC50 | 7.23 | 7.2 | 59.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 28.0 | nM | 7.55 | Inhibition of NK1 | 16884289 |
| Monocyte | IC50 | = | 41.0 | nM | 7.39 | Inhibition of MCP1-stimulated chemotaxis of human monocyte | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells | 16884289 |
| C-C chemokine receptor type 2 | IC50 | = | 67.0 | nM | 7.17 | Displacement of [125I]MCP-1 from human CCR2b expressed in CHO cells | 16870431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 5 | 1 |
| 16884289 | 10.1021/jm060439n | Substance-P receptor | 1 |
| 16884289 | 10.1021/jm060439n | Monocyte | 1 |
| 16884289 | 10.1021/jm060439n | C-C chemokine receptor type 2 | 1 |
| 16870431 | 10.1016/j.bmcl.2006.07.011 | C-C chemokine receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine