Compound Detail
CHEMBL4289255
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CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2)C1
Basic Information
| ChEMBL ID | CHEMBL4289255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWJSKDLFYUFZLF-FYIGHOIKSA-N |
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
0.95
ALogP
7
HBA
6
HBD
133.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 7.6 | 7.4667 | 25.1 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 7.4 | 7.4 | 39.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 12.36 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 25.12 | nM | 7.6 | Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction... | 35859876 |
| Unchecked | IC50 | = | 25.1 | nM | 7.6 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of human NHE3 expressed in OK cells assessed as reduction in Na+ depe... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of rat NHE3 expressed in OK cells assessed as reduction in Na+ depend... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... | 35859876 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 39.8 | nM | 7.4 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Sodium/hydrogen exchanger 3 | 2 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | ADMET | 2 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine