Compound Detail
CHEMBL3967635
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CS(=O)(=O)c1ccc(O[C@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CCCNCC2)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL3967635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEPJBZUXDXSERS-FPOVZHCZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
489.9
MW (Da)
4.39
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH rec... | 27606885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger 3 | 1 |
Data from ChEMBL 36 via Core Engine