Compound Detail
CHEMBL3604499
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Basic Information
| ChEMBL ID | CHEMBL3604499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORXVVROJGFXMHK-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
461.0
MW (Da)
4.30
ALogP
6
HBA
3
HBD
104.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 9 CHEMBL5815 | IC50 | 7.47 | 7.2367 | 34.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 49.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 26.0 | mL.min-1.kg-1 | Mus musculus |
| F | 38.0 | % | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 9 | IC50 | = | 34.0 | nM | 7.47 | Antagonist activity at CCR9 receptor (unknown origin) assessed as inhibition of ... | 26117562 |
| C-C chemokine receptor type 9 | IC50 | = | 34.0 | nM | 7.47 | Antagonist activity at CCR9 receptor (unknown origin) by buffer chemotaxis assay | 26117562 |
| C-C chemokine receptor type 9 | IC50 | = | 170.0 | nM | 6.77 | Antagonist activity at CCR9 receptor (unknown origin) by serum chemotaxis assay | 26117562 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26117562 | 10.1016/j.bmcl.2015.06.046 | Mus musculus | 5 |
| 26117562 | 10.1016/j.bmcl.2015.06.046 | C-C chemokine receptor type 9 | 3 |
| 26117562 | 10.1016/j.bmcl.2015.06.046 | No relevant target | 2 |
| 26117562 | 10.1016/j.bmcl.2015.06.046 | Plasma | 1 |
| 26117562 | 10.1016/j.bmcl.2015.06.046 | Liver microsome | 1 |
| 26117562 | 10.1016/j.bmcl.2015.06.046 | Liver | 1 |
Data from ChEMBL 36 via Core Engine