Compound Detail
CHEMBL2398613
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CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2398613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZEPVIBLHIVGMP-JXFKEZNVSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
495.8
MW (Da)
4.03
ALogP
5
HBA
1
HBD
75.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HT-29 CHEMBL384 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Potassium channel subfamily T member 1 CHEMBL4739688 | IC50 | 6.7 | 5.805 | 200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HT-29 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human HT-29 cells after 24 hrs by MTT assay | 23802716 |
| Potassium channel subfamily T member 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells at +60 mV ... | 38782404 |
| Unchecked | IC50 | = | 510.0 | nM | 6.29 | Inhibition of human KCNT1 F346S mutant expressed in CHO cells at +60 mV holding ... | 38782404 |
| MCF7 | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay | 23802716 |
| Potassium channel subfamily T member 1 | IC50 | = | 12200.0 | nM | 4.91 | Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells assessed a... | 38782404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38782404 | 10.1021/acs.jmedchem.4c00268 | Potassium channel subfamily T member 1 | 5 |
| 23802716 | 10.1021/jm400311n | HT-29 | 1 |
| 23802716 | 10.1021/jm400311n | MCF7 | 1 |
| 38782404 | 10.1021/acs.jmedchem.4c00268 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38782404 | 10.1021/acs.jmedchem.4c00268 | Potassium voltage-gated channel subfamily KQT member 2 | 1 |
| 38782404 | 10.1021/acs.jmedchem.4c00268 | Unchecked | 1 |
| 38782404 | 10.1021/acs.jmedchem.4c00268 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine