Compound Detail
CHEMBL4514196
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Basic Information
| ChEMBL ID | CHEMBL4514196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRFDBYNFXGNBLV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
451.2
MW (Da)
2.69
ALogP
8
HBA
4
HBD
133.9
PSA (Ų)
0.12
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 8.0 | 7.49 | 10.1 | 2 |
| Indoleamine 2,3-dioxygenase 2 CHEMBL3627587 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Tryptophan 2,3-dioxygenase CHEMBL2140 | IC50 | 5.4 | 5.4 | 3960.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 902.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 46.83 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 11.0 | % | Rattus norvegicus |
| T1/2 | 0.66 | hr | Rattus norvegicus |
| T1/2 | 0.91 | hr | Rattus norvegicus |
| T1/2 | 24.0 | hr | Homo sapiens |
| Vd | 2.09 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 10.1 | nM | 8.0 | Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated... | 31445231 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 104.0 | nM | 6.98 | Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escheric... | 31445231 |
| Indoleamine 2,3-dioxygenase 2 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of N-terminal His-tagged human IDO2 expressed in Escherichia coli exp... | 31445231 |
| Tryptophan 2,3-dioxygenase | IC50 | = | 3960.0 | nM | 5.4 | 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 | ADMET | 10 |
| 31445231 | 10.1016/j.ejmech.2019.111629 | Lewis lung carcinoma cell line | 5 |
| 31445231 | 10.1016/j.ejmech.2019.111629 | Indoleamine 2,3-dioxygenase 1 | 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