Compound Detail
CHEMBL4472697
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Basic Information
| ChEMBL ID | CHEMBL4472697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMUQGCMUIAFBTI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.2
MW (Da)
3.47
ALogP
8
HBA
4
HBD
133.9
PSA (Ų)
0.10
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.68 | 7.395 | 20.8 | 2 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.59 | 5.59 | 2540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 20.8 | nM | 7.68 | Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated... | 31445231 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 78.0 | nM | 7.11 | Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escheric... | 31445231 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of N-terminal His-tagged human IDO2 expressed in Escherichia coli exp... | 31445231 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 2540.0 | nM | 5.59 | Inhibition of N-terminal His-tagged human TDO expressed in Escherichia coli expr... | 31445231 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31445231 | 10.1016/j.ejmech.2019.111629 | Indoleamine 2,3-dioxygenase 1 | 2 |
| 31445231 | 10.1016/j.ejmech.2019.111629 | ADMET | 2 |
| 31445231 | 10.1016/j.ejmech.2019.111629 | Indoleamine 2,3-dioxygenase 2 | 1 |
| 31445231 | 10.1016/j.ejmech.2019.111629 | Tryptophan 2,3-dioxygenase | 1 |
| 31445231 | 10.1016/j.ejmech.2019.111629 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine