Compound Detail
CHEMBL3798178
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CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccc[n+]2[O-])C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3798178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXFSDKSDGGUHIS-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.0
MW (Da)
3.87
ALogP
5
HBA
1
HBD
110.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 9 CHEMBL5815 | Ki | 8.22 | 7.905 | 6.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 35999.0 | ng.hr.mL-1 | Mus musculus |
| CL | 2.57 | mL.min-1.kg-1 | Mus musculus |
| F | 56.0 | % | Mus musculus |
| T1/2 | 1.05 | 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 | Ki | = | 6.0 | nM | 8.22 | Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition... | 26987013 |
| C-C chemokine receptor type 9 | Ki | = | 10.0 | nM | 8.0 | Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MO... | 26987013 |
| C-C chemokine receptor type 9 | Ki | = | 10.0 | nM | 8.0 | FLIPR Assay: A calcium flux assay was used to determine the ability of the compo... | - |
| C-C chemokine receptor type 9 | Ki | = | 40.0 | nM | 7.4 | Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition... | 26987013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26987013 | 10.1021/acs.jmedchem.5b01840 | Mus musculus | 9 |
| 26987013 | 10.1021/acs.jmedchem.5b01840 | C-C chemokine receptor type 9 | 3 |
| 26987013 | 10.1021/acs.jmedchem.5b01840 | ADMET | 1 |
| 26987013 | 10.1021/acs.jmedchem.5b01840 | Liver microsome | 1 |
| 26987013 | 10.1021/acs.jmedchem.5b01840 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine