Compound Detail
CHEMBL3901448
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CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL3901448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXFMICNRYYAEKQ-UHFFFAOYSA-N |
3
Targets
4
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 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 7.0 | 6.5 | 100.0 | 2 |
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 17.87 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... | 35859876 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 199.53 | nM | 6.7 | Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction... | 35859876 |
| Unchecked | IC50 | = | 316.0 | nM | 6.5 | Cell-Based Assay of NHE-3 Activity: Rat NHE-3-mediated Na+-dependent H+ antiport... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 1000.0 | nM | 6.0 | 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