Compound Detail
CHEMBL4166415
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Basic Information
| ChEMBL ID | CHEMBL4166415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFTKSZSXETZARM-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
1.92
ALogP
3
HBA
1
HBD
52.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.07
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase | EC50 | = | 85.0 | nM | 7.07 | Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of try... | 29795752 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-try... | 29795752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29795752 | 10.1021/acsmedchemlett.7b00427 | ADMET | 3 |
| 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 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Unchecked | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Cytochrome P450 3A4 | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Cytochrome P450 1A2 | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Cytochrome P450 2D6 | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Cytochrome P450 2C9 | 1 |
| 29795752 | 10.1021/acsmedchemlett.7b00427 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine