Compound Detail
CHEMBL3973684
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CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL3973684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNHPDWGIXIMXSA-PIYFIQLCSA-N |
3
Targets
4
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1145.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 7.3 | 7.3 | 50.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 0.4367 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human NHE3 | 36923921 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 50.12 | nM | 7.3 | Inhibition of rat NHE3-mediated sodium-dependant hydrogen ion antiport in Opossu... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 50.12 | nM | 7.3 | Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend... | - |
| Unchecked | IC50 | = | 50.1 | nM | 7.3 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36923921 | 10.1021/acsmedchemlett.3c00001 | ADMET | 2 |
| 36923921 | 10.1021/acsmedchemlett.3c00001 | Sodium/hydrogen exchanger 3 | 1 |
Data from ChEMBL 36 via Core Engine