Compound Detail
CHEMBL4647108
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Basic Information
| ChEMBL ID | CHEMBL4647108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVCIIOMQDWKSEQ-ZOEHTXHGSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
4.52
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.49 | 7.525 | 3.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 723.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 549.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan a... | 32832022 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 276.0 | nM | 6.56 | Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try... | 32832022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine