Compound Detail
CHEMBL4638895
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COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(Br)cccc3s2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4638895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOVLSTNISTYZQS-NNZMDNLPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.5
MW (Da)
5.40
ALogP
7
HBA
1
HBD
72.9
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 6 CHEMBL5994 | IC50 | 7.1 | 6.55 | 80.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 6 | IC50 | = | 80.0 | nM | 7.1 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
| C-X-C chemokine receptor type 6 | IC50 | = | 1000.0 | nM | 6.0 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31882297 | 10.1016/j.bmcl.2019.126899 | C-X-C chemokine receptor type 6 | 4 |
Data from ChEMBL 36 via Core Engine