Compound Detail
CHEMBL4866113
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CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)ccc43)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4866113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYCSOYFHSBECSR-DNCGZWEUSA-N |
4
Targets
4
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
5.23
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2018.36 | ng.hr.mL-1 | Mus musculus |
| CL | 8.3 | mL.min-1.kg-1 | Homo sapiens |
| CL | 2.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 19000.0 | nM | Mus musculus |
| F | 127.0 | % | Mus musculus |
| T1/2 | 3.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of IDO1 in IFNgamma-stimulated mouse Panc02 cells incubated for 48 hr... | 34292726 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 180.0 | nM | 6.75 | Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence p... | 34292726 |
| Cytochrome P450 3A4 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incu... | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 8 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 3A4 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Unchecked | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine