Compound Detail
CHEMBL4853036
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(NC(=O)c1ccc(C#N)cc1)[C@H]1[C@@H]2C[C@@H](Oc3ncnc4cc(F)ccc34)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL4853036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZRNNRUIVXYBRQ-CZTHCNFISA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.86
ALogP
5
HBA
1
HBD
87.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL1075294 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44144.76 | ng.hr.mL-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.1167 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 44000.0 | nM | Mus musculus |
| F | 62.0 | % | Mus musculus |
| T1/2 | 33.0 | 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 | = | 6.9 | nM | 8.16 | Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated f... | 34292726 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of IDO1 in IFNgamma-stimulated mouse Panc02 cells incubated for 48 hr... | 34292726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34292726 | 10.1021/acs.jmedchem.1c00679 | ADMET | 7 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Cytochrome P450 3A4 | 1 |
| 34292726 | 10.1021/acs.jmedchem.1c00679 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine