Compound Detail
CHEMBL3979473
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Basic Information
| ChEMBL ID | CHEMBL3979473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZVAULHJNFGOBR-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
393.8
MW (Da)
0.32
ALogP
8
HBA
5
HBD
167.8
PSA (Ų)
0.15
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.96 | 7.44 | 11.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1299.51 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5906.85 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 5946.23 | ng.hr.mL-1 | Mus musculus |
| CL | 8.333 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.038 | - | Homo sapiens |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 4.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease... | 28523098 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli usi... | 28523098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Liver | 2 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Rattus norvegicus | 2 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Cynomolgus monkey | 2 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | ADMET | 1 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Plasma | 1 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | CT26 | 1 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine