Compound Detail
CHEMBL4783332
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Basic Information
| ChEMBL ID | CHEMBL4783332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTMVAXIURPPRBZ-QMMMGPOBSA-N |
1
Targets
3
Activities
1
Assay Types
12
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.3
MW (Da)
1.16
ALogP
8
HBA
4
HBD
159.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.7 | 7.2033 | 19.9 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 358.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 392.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1846.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1858.0 | ng.hr.mL-1 | Mus musculus |
| CL | 90.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1300.44 | nM | Mus musculus |
| F | 9.7 | % | Mus musculus |
| MRT | 2.65 | hr | Mus musculus |
| MRT | 0.622 | hr | Mus musculus |
| T1/2 | 2.81 | hr | Mus musculus |
| T1/2 | 1.19 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 19.88 | nM | 7.7 | Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-f... | 31981851 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 108.7 | nM | 6.96 | Inhibition of recombinant human IDO1 assessed as reduction in kynurenine product... | 31981851 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 112.0 | nM | 6.95 | Inhibitory Activity Assay: The tested compounds and the reference compounds are ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31981851 | 10.1016/j.ejmech.2020.112059 | ADMET | 13 |
| 31981851 | 10.1016/j.ejmech.2020.112059 | Indoleamine 2,3-dioxygenase 1 | 2 |
Data from ChEMBL 36 via Core Engine