Compound Detail
CHEMBL4749277
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Basic Information
| ChEMBL ID | CHEMBL4749277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBVPBSGLTHYJNX-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.59
ALogP
6
HBA
4
HBD
121.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 5.5 | 5.5 | 3180.0 | 2 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.15 | 5.15 | 7120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3180.0 | nM | 5.5 | Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formati... | 31881488 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 3180.0 | nM | 5.5 | Inhibition of IDO1 (unknown origin) | 35696861 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 7120.0 | nM | 5.15 | Inhibition of recombinant human TDO assessed as reduction in kynurenine formatio... | 31881488 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 7120.0 | nM | 5.15 | Inhibition of TDO (unknown origin) | 35696861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31881488 | 10.1016/j.ejmech.2019.111985 | Unchecked | 3 |
| 31881488 | 10.1016/j.ejmech.2019.111985 | B16-F10 | 2 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Unchecked | 2 |
| 31881488 | 10.1016/j.ejmech.2019.111985 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 31881488 | 10.1016/j.ejmech.2019.111985 | Tryptophan 2,3-dioxygenase | 1 |
| 31881488 | 10.1016/j.ejmech.2019.111985 | ADMET | 1 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Indoleamine 2,3-dioxygenase 1 | 1 |
| 35696861 | 10.1016/j.ejmech.2022.114524 | Tryptophan 2,3-dioxygenase | 1 |
Data from ChEMBL 36 via Core Engine