Compound Detail
CHEMBL5207924
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Basic Information
| ChEMBL ID | CHEMBL5207924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAMBPXFOZYDURC-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
2.24
ALogP
5
HBA
0
HBD
64.0
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.39
Kd 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 9.15 | 9.035 | 0.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | Kd | = | 0.7 | nM | 9.15 | Binding affinity towards His-tagged recombinant human PD-L1 measured by MST dime... | 35429911 |
| Programmed cell death 1 ligand 1 | Kd | = | 1.19 | nM | 8.92 | Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroSca... | 35429911 |
| Unchecked | IC50 | = | 4.1 | nM | 8.39 | Reactivation of mouse CTLL-2 cells pretreated with human PD-L1 assessed as incre... | 35429911 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 7.3 | nM | 8.14 | Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1... | 35429911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35429911 | 10.1016/j.ejmech.2022.114343 | Programmed cell death 1 ligand 1 | 2 |
| 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