Compound Detail
CHEMBL5219838
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Basic Information
| ChEMBL ID | CHEMBL5219838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JORDVWJEXMDSBI-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
212.1
MW (Da)
1.91
ALogP
2
HBA
2
HBD
54.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.86
Ki 2 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.86 | 5.815 | 1390.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | Ki | 5.35 | 5.35 | 4480.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.07 | 5.045 | 8490.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | Ki | = | 280.0 | nM | 6.55 | Binding affinity to human TDO assessed as inhibition constant by Cornhish-Bowden... | 34110158 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 1390.0 | nM | 5.86 | Inhibition of human TDO by Cornhish-Bowden method | 34110158 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human TDO (19 to 388 aa) expressed in Escherichia coli Transetta (... | 34110158 |
| Indoleamine 2,3-dioxygenase 1 | Ki | = | 4480.0 | nM | 5.35 | Binding affinity to human IDO1 assessed as inhibition constant by Cornhish-Bowde... | 34110158 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 8490.0 | nM | 5.07 | Inhibition of human IDO1 by Cornhish-Bowden method | 34110158 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 9540.0 | nM | 5.02 | 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 | 3 |
| 34110158 | 10.1021/acs.jmedchem.1c00303 | Tryptophan 2,3-dioxygenase | 3 |
Data from ChEMBL 36 via Core Engine