Compound Detail
CHEMBL4083203
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
Basic Information
| ChEMBL ID | CHEMBL4083203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYUKRNJQLXLVPQ-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.2
MW (Da)
1.77
ALogP
7
HBA
4
HBD
124.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.77 | 7.225 | 17.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 33.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.044 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as decrease... | 28523098 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 210.0 | nM | 6.68 | 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 | ADMET | 1 |
| 28523098 | 10.1021/acsmedchemlett.6b00391 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine