Compound Detail
CHEMBL5221102
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Basic Information
| ChEMBL ID | CHEMBL5221102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSPZPKBHPTXVAJ-SECBINFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
295.2
MW (Da)
2.49
ALogP
3
HBA
3
HBD
52.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.13 | 5.13 | 7450.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 4.25 | 4.25 | 56450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 7450.0 | nM | 5.13 | Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (... | 34110158 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 56450.0 | nM | 4.25 | Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta ... | 34110158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34110158 | 10.1021/acs.jmedchem.1c00303 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 34110158 | 10.1021/acs.jmedchem.1c00303 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine