Compound Detail
CHEMBL374252
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL374252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRMYSKQWKJIJMR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
175.2
MW (Da)
1.19
ALogP
3
HBA
0
HBD
45.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Kd 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 7.28 | 7.195 | 53.0 | 2 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.99 | 5.87 | 102.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2667 | 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 | = | 53.0 | nM | 7.28 | Binding affinity towards His-tagged recombinant human PD-L1 measured by MST dime... | 35429911 |
| Programmed cell death 1 ligand 1 | Kd | = | 77.0 | nM | 7.11 | Binding affinity towards His-tagged recombinant human PD-L1 measured by MicroSca... | 35429911 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1... | 35429911 |
| Unchecked | IC50 | = | 102.0 | nM | 6.99 | Reactivation of mouse CTLL-2 cells pretreated with human PD-L1 assessed as incre... | 35429911 |
| Unchecked | IC50 | = | 18000.0 | nM | 4.75 | Hydroxyl radical scavenging activity by ESR spin-trapping method | 16997555 |
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 |
| 16997555 | 10.1016/j.bmcl.2006.09.005 | Unchecked | 1 |
| 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