Compound Detail
CHEMBL4637126
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COc1cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3Cc2nc3c(C(F)(F)F)cccc3s2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4637126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZAGNFAFPKLYFB-NNZMDNLPSA-N |
1
Targets
4
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
5.66
ALogP
7
HBA
1
HBD
72.9
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-X-C chemokine receptor type 6 CHEMBL5994 | IC50 | 7.4 | 6.695 | 39.8 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2047.0 | ng.hr.mL-1 | Mus musculus |
| CL | 28.4 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1451.91 | nM | Mus musculus |
| T1/2 | 1.58 | hr | Mus musculus |
| T1/2 | 2.82 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-X-C chemokine receptor type 6 | IC50 | = | 40.0 | nM | 7.4 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
| C-X-C chemokine receptor type 6 | IC50 | = | 39.81 | nM | 7.4 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
| C-X-C chemokine receptor type 6 | IC50 | = | 500.0 | nM | 6.3 | Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibitio... | 31882297 |
| C-X-C chemokine receptor type 6 | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of CXCR6-mediated cell invasion in human SKHEP1 cells after 72 hrs by... | 31882297 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31882297 | 10.1016/j.bmcl.2019.126899 | ADMET | 15 |
| 31882297 | 10.1016/j.bmcl.2019.126899 | C-X-C chemokine receptor type 6 | 8 |
| 31882297 | 10.1016/j.bmcl.2019.126899 | SK-HEP1 | 4 |
| 31882297 | 10.1016/j.bmcl.2019.126899 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine