Compound Detail
CHEMBL3799853
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CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cccnc2F)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3799853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYFJGVVCSIBIPZ-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
487.9
MW (Da)
4.77
ALogP
5
HBA
1
HBD
96.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 9 CHEMBL5815 | Ki | 8.15 | 7.5875 | 7.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 9 | Ki | = | 7.0 | nM | 8.15 | Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition... | 26987013 |
| C-C chemokine receptor type 9 | Ki | = | 26.0 | nM | 7.58 | Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MO... | 26987013 |
| C-C chemokine receptor type 9 | Ki | = | 26.0 | nM | 7.58 | FLIPR Assay: A calcium flux assay was used to determine the ability of the compo... | - |
| C-C chemokine receptor type 9 | Ki | = | 91.0 | nM | 7.04 | 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 | C-C chemokine receptor type 9 | 3 |
Data from ChEMBL 36 via Core Engine