Compound Detail
CHEMBL3904640
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N[C@@H]1CCCN([C@H]2Cc3c(Cl)cc(Cl)cc3[C@@H]2Oc2ccc(S(N)(=O)=O)c(Cl)c2Cl)C1
Basic Information
| ChEMBL ID | CHEMBL3904640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASXZHNKYJNFOFU-SZELWCTASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.3
MW (Da)
4.42
ALogP
5
HBA
2
HBD
98.7
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH rec... | 27606885 |
| Cytochrome P450 2D6 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan s... | 27606885 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Cytochrome P450 2D6 | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | NON-PROTEIN TARGET | 1 |
| 27606885 | 10.1021/acs.jmedchem.6b00624 | Sodium/hydrogen exchanger 3 | 1 |
Data from ChEMBL 36 via Core Engine