Compound Detail
CHEMBL4745884
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Basic Information
| ChEMBL ID | CHEMBL4745884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJKNBQWZESIJKO-VIFPVBQESA-N |
2
Targets
4
Activities
2
Assay Types
13
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.3
MW (Da)
1.55
ALogP
8
HBA
4
HBD
159.0
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.16
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK-293T CHEMBL3706568 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Indoleamine 2,3-dioxygenase 1 CHEMBL4685 | IC50 | 7.16 | 6.8867 | 68.6 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 588.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 764.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 875.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 888.0 | ng.hr.mL-1 | Mus musculus |
| CL | 195.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 530.13 | nM | Mus musculus |
| F | 33.6 | % | Mus musculus |
| MRT | 5.1 | hr | Mus musculus |
| MRT | 2.05 | hr | Mus musculus |
| T1/2 | 3.81 | hr | Mus musculus |
| T1/2 | 4.09 | hr | Mus musculus |
| T1/2 | 3.8 | hr | Mus musculus |
| Tmax | 0.33 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK-293T | EC50 | = | 69.0 | nM | 7.16 | Antiproliferative activity against human HEK293T cells assessed as inhibition of... | 33569941 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 68.59 | nM | 7.16 | Inhibition of human IDO1 expressed in HEK293T cells assessed as reduction in N-f... | 31981851 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 178.1 | nM | 6.75 | Inhibition of recombinant human IDO1 assessed as reduction in kynurenine product... | 31981851 |
| Indoleamine 2,3-dioxygenase 1 | IC50 | = | 178.0 | nM | 6.75 | Inhibition of IDO1 (unknown origin) | 33569941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31981851 | 10.1016/j.ejmech.2020.112059 | ADMET | 15 |
| 31981851 | 10.1016/j.ejmech.2020.112059 | Indoleamine 2,3-dioxygenase 1 | 3 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | HEK-293T | 2 |
| 31981851 | 10.1016/j.ejmech.2020.112059 | CT26 | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | ADMET | 1 |
| 33569941 | 10.1021/acs.jmedchem.0c01901 | Indoleamine 2,3-dioxygenase 1 | 1 |
Data from ChEMBL 36 via Core Engine