Compound Detail
CHEMBL3797858
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3797858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBURDMGHFQZXSM-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.0
MW (Da)
4.63
ALogP
5
HBA
1
HBD
96.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| C-C chemokine receptor type 9 CHEMBL5815 | Ki | 7.66 | 7.3125 | 22.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| C-C chemokine receptor type 9 | Ki | = | 22.0 | nM | 7.66 | Antagonist activity at CCR9 receptor in human MOLT4 cells assessed as inhibition... | 26987013 |
| C-C chemokine receptor type 9 | Ki | = | 27.0 | nM | 7.57 | Antagonist activity at CCR9A receptor (unknown origin) overexpressed in human MO... | 26987013 |
| C-C chemokine receptor type 9 | Ki | = | 27.0 | nM | 7.57 | FLIPR Assay: A calcium flux assay was used to determine the ability of the compo... | - |
| C-C chemokine receptor type 9 | Ki | = | 357.0 | nM | 6.45 | 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