Compound Detail
CHEMBL3798484
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Cc1cnccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
Basic Information
| ChEMBL ID | CHEMBL3798484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDAAZYFOSLOQKT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.0
MW (Da)
4.94
ALogP
5
HBA
1
HBD
96.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 9 CHEMBL5815 | Ki | 8.52 | 8.37 | 3.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 9 | Ki | = | 3.0 | nM | 8.52 | FLIPR Assay: A calcium flux assay was used to determine the ability of the compo... | - |
| 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26987013 | 10.1021/acs.jmedchem.5b01840 | C-C chemokine receptor type 9 | 1 |
Data from ChEMBL 36 via Core Engine