Compound Detail
CHEMBL4636709
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Basic Information
| ChEMBL ID | CHEMBL4636709 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIZYWUYIFDOVIY-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
10
PK Parameters
9
Publications
0
Known Names
Molecular Properties
370.9
MW (Da)
4.54
ALogP
2
HBA
2
HBD
58.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.05 | 7.9425 | 9.0 | 4 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 870.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 7200.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 110.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.026 | - | Rattus norvegicus |
| MRT | 0.7 | hr | Rattus norvegicus |
| MRT | 0.7 | hr | Rattus norvegicus |
| T1/2 | 0.89 | hr | Rattus norvegicus |
| Vd | 180.0 | L.kg-1 | Rattus norvegicus |
| Vd | 4.9 | 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 | = | 9.0 | nM | 8.05 | Inhibition of IDO1 in IFN gamma-stimulated human HeLa cells measured after 48 hr... | 35239336 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9.2 | nM | 8.04 | Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells ... | 32292563 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9.6 | nM | 8.02 | Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reductio... | 33738066 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbo... | 35239336 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 60000.0 | nM | 4.22 | Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incub... | 33738066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292563 | 10.1021/acsmedchemlett.0c00010 | ADMET | 11 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | No relevant target | 3 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | ADMET | 3 |
| 32292563 | 10.1021/acsmedchemlett.0c00010 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 32292563 | 10.1021/acsmedchemlett.0c00010 | No relevant target | 1 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35239336 | 10.1021/acs.jmedchem.1c01670 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine