Compound Detail
CHEMBL4852566
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CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)cc(F)c43)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4852566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AISFDGSJTOZJQL-PXFYCIBDSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.9
MW (Da)
5.37
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.5 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 6.2 | nM | 8.21 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 570.0 | nM | 6.24 | Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence p... | 34292726 |
| Cytochrome P450 2C9 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate... | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 2C9 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine