Compound Detail
CHEMBL5220107
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Basic Information
| ChEMBL ID | CHEMBL5220107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDFKFXFZHYHCIS-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
375.2
MW (Da)
4.48
ALogP
4
HBA
0
HBD
51.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.47 | 5.74 | 3.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3.42 | nM | 8.47 | Inhibition of IDO1 in human BT-549 cells | 35696861 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 3.42 | nM | 8.47 | Inhibition of TDO in human BT-549 cells | 35696861 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 37700.0 | nM | 4.42 | Inhibition of IDO1 in human A-172 cells | 35696861 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 47300.0 | nM | 4.33 | Inhibition of IDO1 in human SK-OV-3 cells | 35696861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696861 | 10.1016/j.ejmech.2022.114524 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine