Compound Detail
CHEMBL4645108
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Basic Information
| ChEMBL ID | CHEMBL4645108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFKLGMRXGXACFK-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.9
MW (Da)
4.64
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 10.05 | 9.1367 | 0.1 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 420.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 250.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1600.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 420.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 250.0 | mL.min-1.kg-1 | Rattus norvegicus |
| MRT | 4.8 | hr | Rattus norvegicus |
| Vd | 420.0 | 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 | = | 0.09 | nM | 10.05 | Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbo... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells ... | 32292563 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hr... | 35239336 |
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 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | No relevant target | 2 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | ADMET | 2 |
| 32292563 | 10.1021/acsmedchemlett.0c00010 | No relevant target | 1 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine