Compound Detail
CHEMBL4788767
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Basic Information
| ChEMBL ID | CHEMBL4788767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMEPSDDJIZYOME-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
356.5
MW (Da)
4.00
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.03 | 6.26 | 94.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 93.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reductio... | 33738066 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3249.0 | nM | 5.49 | Inhibition of IDO1 in LPS and IFN-gamma-stimulated human Whole blood assessed as... | 33738066 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 24000.0 | nM | 4.62 | Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incub... | 33738066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738066 | 10.1021/acsmedchemlett.0c00525 | ADMET | 4 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | No relevant target | 3 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33738066 | 10.1021/acsmedchemlett.0c00525 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine