Compound Detail
CHEMBL4638223
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Basic Information
| ChEMBL ID | CHEMBL4638223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPEDMZJUZYVLNG-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.9
MW (Da)
5.79
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.77 | 8.3533 | 1.7 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2000.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 2000.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6000.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1935.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4371.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 4.3 | hr | Rattus norvegicus |
| Vd | 1100.0 | L.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 | = | 1.7 | nM | 8.77 | Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells ... | 32292563 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells using L-tryptophan a... | 32832022 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of IDO1 in human whole blood stimulated with IFNgamma/LPS using L-try... | 32832022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292563 | 10.1021/acsmedchemlett.0c00010 | ADMET | 5 |
| 32292563 | 10.1021/acsmedchemlett.0c00010 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 32832022 | 10.1021/acsmedchemlett.0c00195 | ADMET | 2 |
| 32292563 | 10.1021/acsmedchemlett.0c00010 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine