Compound Detail
CHEMBL4163495
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Basic Information
| ChEMBL ID | CHEMBL4163495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCSOQESZERETGO-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
1.83
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.75
IC50 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-try... | 29795752 |
| Tryptophan 2,3-dioxygenase | EC50 | = | 18000.0 | nM | 4.75 | Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of try... | 29795752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Tryptophan 2,3-dioxygenase | 2 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | SW48 | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | A 172 | 1 |
Data from ChEMBL 36 via Core Engine