Compound Detail
CHEMBL5398323
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
COc1cc2c(cc1CN[C@@H](CO)C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
Basic Information
| ChEMBL ID | CHEMBL5398323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUQPAAUFONWYPW-NRFANRHFSA-N |
2
Targets
3
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
3.01
ALogP
6
HBA
3
HBD
116.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.92
IC50 1 meas. best 8.21
Kd 1 meas. best 7.15
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 | 8.21 | 8.21 | 6.1 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 7.15 | 7.15 | 71.4 | 1 |
| Programmed cell death 1 ligand 1 CHEMBL3580522 | EC50 | 6.92 | 6.92 | 120.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3566.62 | ng.hr.mL-1 | Mus musculus |
| Cmax | 13659.36 | nM | Mus musculus |
| T1/2 | 9.78 | 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 | = | 6.1 | nM | 8.21 | Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown orig... | 36579489 |
| Programmed cell death 1 ligand 1 | Kd | = | 71.36 | nM | 7.15 | Binding affinity to human PD-L1 assessed as dissociation constant by MST analysi... | 36579489 |
| Programmed cell death 1 ligand 1 | EC50 | = | 120.9 | nM | 6.92 | Inhibition of PD-1 Fc IgG fusion protein binding to PD-L1 in human NCI-H460 cell... | 36579489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36579489 | 10.1021/acs.jmedchem.2c01801 | MC38-hPD-L1 | 14 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | ADMET | 13 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | Unchecked | 13 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 4 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | Homo sapiens | 3 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | Programmed cell death 1 ligand 1 | 2 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | A549 | 1 |
| 36579489 | 10.1021/acs.jmedchem.2c01801 | NCI-H460 | 1 |
Data from ChEMBL 36 via Core Engine