Compound Detail
CHEMBL4856710
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CC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](c3ccnc4ccc(F)cc34)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4856710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZFCCDACDZEZSJ-SYMSHFKGSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.9
MW (Da)
5.59
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.61
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 9.22 | 8.535 | 0.6 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 8.7 | 8.15 | 2.0 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1349.37 | ng.hr.mL-1 | Mus musculus |
| CL | 15.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 3.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 5200.0 | nM | Mus musculus |
| F | 48.0 | % | Mus musculus |
| T1/2 | 5.3 | 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 | = | 0.6 | nM | 9.22 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of IDO1 in mouse Panc02 cells assessed as reduction in NFK level incu... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 25.0 | nM | 7.6 | In vivo inhibition of IDO1 in tumor of po dosed NSG mouse xenografted with human... | 34292726 |
| Cytochrome P450 2C9 | IC50 | = | 6200.0 | nM | 5.21 | 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 | 13 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 8 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Unchecked | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine