Compound Detail
CHEMBL4863359
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CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccc(Cl)cc43)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4863359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDKFHGLDLBLVNB-MRSOFBGISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
5.75
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2300.0 | nM | 5.64 | Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence p... | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 3 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
Data from ChEMBL 36 via Core Engine