Compound Detail
CHEMBL3990220
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CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)Nc3ccc(NC(=O)NCCOCCOCCNS(=O)(=O)c4cccc([C@@H]5CN(C)Cc6c(Cl)cc(Cl)cc65)c4)cc3)c2)C1
Basic Information
| ChEMBL ID | CHEMBL3990220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZUDFYJYAGEEMC-ZYBCLOSLSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1165.1
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 CHEMBL3273 | IC50 | 8.8 | 8.3 | 1.6 | 3 |
| Sodium/hydrogen exchanger 3 CHEMBL3879842 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 1.717 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/hydrogen exchanger 3 | IC50 | = | 1.585 | nM | 8.8 | Inhibition of human NHE3 expressed in opossum kidney cells assessed as reduction... | 35859876 |
| Sodium/hydrogen exchanger 3 | IC50 | = | 2.512 | nM | 8.6 | Inhibition of rat NHE3 expressed in opossum kidney cells assessed as reduction i... | 35859876 |
| Unchecked | IC50 | = | 2.51 | nM | 8.6 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 7.94 | nM | 8.1 | Cell-Based Assay of NHE3 Activity under Persistent Conditions: The ability of co... | - |
| Sodium/hydrogen exchanger 3 | IC50 | = | 10.0 | nM | 8.0 | Cell-based activity under Prompt Conditions: Cell-based activity under Prompt Co... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35859876 | 10.1021/acsmedchemlett.2c00037 | ADMET | 4 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Sodium/hydrogen exchanger 3 | 2 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Unchecked | 2 |
| 35859876 | 10.1021/acsmedchemlett.2c00037 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine