Compound Detail
CHEMBL3963559
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CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3ccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)cc3)cc2)C1
Basic Information
| ChEMBL ID | CHEMBL3963559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZESMUYYMRRNLE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1119.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 7.2 | 7.2 | 63.1 | 1 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 7.1 | 7.1 | 79.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4.468 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 63.1 | nM | 7.2 | Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction... | 35859876 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 79.43 | nM | 7.1 | Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... | 35859876 |
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