Compound Detail
CHEMBL1812512
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Basic Information
| ChEMBL ID | CHEMBL1812512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOZCKAAWPKPCNO-ONEGZZNKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
254.7
MW (Da)
4.39
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL1075307 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human purified TDO assessed as formation of kynurenine from N-form... | 22626654 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of... | 21726069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22626654 | 10.1016/j.ejmech.2012.04.033 | No relevant target | 3 |
| 21726069 | 10.1021/jm2006782 | Tryptophan 2,3-dioxygenase | 1 |
| 21726069 | 10.1021/jm2006782 | NON-PROTEIN TARGET | 1 |
| 22626654 | 10.1016/j.ejmech.2012.04.033 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine