Compound Detail
CHEMBL4645971
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COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccccc2Cl)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4645971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSPYAPRDKNCABY-LDLYASANSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
502.0
MW (Da)
4.12
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 6 CHEMBL5994 | IC50 | 6.85 | 6.35 | 140.0 | 2 |
| C-X-C chemokine receptor type 6 CHEMBL4630853 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 6 | IC50 | = | 140.0 | nM | 6.85 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
| C-X-C chemokine receptor type 6 | IC50 | = | 1400.0 | nM | 5.85 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
| C-X-C chemokine receptor type 6 | IC50 | = | 18000.0 | nM | 4.75 | Antagonist activity at mouse CXCR6 by DiscoveRx cell based beta-arrestin assay | 31882297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31882297 | 10.1016/j.bmcl.2019.126899 | C-X-C chemokine receptor type 6 | 5 |
| 31882297 | 10.1016/j.bmcl.2019.126899 | C-C chemokine receptor type 6 | 1 |
| 31882297 | 10.1016/j.bmcl.2019.126899 | C-X-C chemokine receptor type 5 | 1 |
| 31882297 | 10.1016/j.bmcl.2019.126899 | C-X-C chemokine receptor type 4 | 1 |
Data from ChEMBL 36 via Core Engine