Compound Detail
CHEMBL5194957
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Basic Information
| ChEMBL ID | CHEMBL5194957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSJQXGATKBPUBO-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
363.3
MW (Da)
5.30
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.70
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.72
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 7.72 | 7.3633 | 19.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1... | 35429911 |
| Programmed cell death 1 ligand 1 | Kd | = | 19.0 | nM | 7.72 | Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroSca... | 35429911 |
| Programmed cell death 1 ligand 1 | Kd | = | 24.0 | nM | 7.62 | Binding affinity towards His-tagged recombinant human PD-L1 measured by MST dime... | 35429911 |
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | Reactivation of mouse CTLL-2 cells pretreated with human PD-L1 assessed as incre... | 35429911 |
| Programmed cell death 1 ligand 1 | Kd | = | 177.0 | nM | 6.75 | Binding affinity towards His-tagged recombinant human PD-L1 measured by Isotherm... | 35429911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35429911 | 10.1016/j.ejmech.2022.114343 | Programmed cell death 1 ligand 1 | 3 |
| 35429911 | 10.1016/j.ejmech.2022.114343 | No relevant target | 2 |
| 35429911 | 10.1016/j.ejmech.2022.114343 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 35429911 | 10.1016/j.ejmech.2022.114343 | Unchecked | 1 |
| 35429911 | 10.1016/j.ejmech.2022.114343 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine