Compound Detail
CHEMBL441669
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Basic Information
| ChEMBL ID | CHEMBL441669 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEGNKAULPJNZHP-BQYQJAHWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
3.73
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Ki 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2686 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL1075307 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | Ki | = | 40.0 | nM | 7.4 | Compound was tested for inhibition of Tryptophan dioxygenase (TDO) from rat live... | - |
| Tryptophan 2,3-dioxygenase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of... | 21726069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00124-2 | Tryptophan 2,3-dioxygenase | 1 |
| 21726069 | 10.1021/jm2006782 | Tryptophan 2,3-dioxygenase | 1 |
| 21726069 | 10.1021/jm2006782 | NON-PROTEIN TARGET | 1 |
| 31830637 | 10.1016/j.ejmech.2019.111949 | U-87 MG | 1 |
| 31830637 | 10.1016/j.ejmech.2019.111949 | HepG2 | 1 |
| 31830637 | 10.1016/j.ejmech.2019.111949 | A549 | 1 |
| 31830637 | 10.1016/j.ejmech.2019.111949 | HCT-116 | 1 |
| 31830637 | 10.1016/j.ejmech.2019.111949 | L02 | 1 |
Data from ChEMBL 36 via Core Engine