Compound Detail
CHEMBL3901018
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CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)c3ccc(C(=O)NCCOCCOCCNS(=O)(=O)c4cccc(C5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL3901018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NHIXKUDRYQFGKB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1135.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3162.0 | 1 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 5.2 | 5.1 | 6309.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1.762 | nM | Rattus norvegicus |
| Cmax | 1.762 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3162.0 | nM | 5.5 | Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 6309.57 | nM | 5.2 | Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... | 35859876 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of rat NHE-3-mediated Na+ dependent H+ antiport expressed in opossum ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Unchecked | 3 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Sodium/hydrogen exchanger 3 | 2 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine