Compound Detail
CHEMBL5177466
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Basic Information
| ChEMBL ID | CHEMBL5177466 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMCVPGBEQXZGBX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
3.46
ALogP
1
HBA
3
HBD
70.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 7.31 | 7.21 | 49.0 | 2 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.31 | 7.21 | 49.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human IDO1 | 35952399 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human TDO | 34110158 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human TDO | 35952399 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of human IDO1 | 34110158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35952399 | 10.1016/j.ejmech.2022.114625 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 35952399 | 10.1016/j.ejmech.2022.114625 | Tryptophan 2,3-dioxygenase | 1 |
| 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