Compound Detail
CHEMBL5181413
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N#Cc1cncc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CN2CCC[C@H]2C(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL5181413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYYRIQQDEJFTFI-HKBQPEDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
5.45
ALogP
6
HBA
1
HBD
106.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
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 | 6.2 | 6.2 | 625.7 | 1 |
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 | = | 625.7 | nM | 6.2 | Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction p... | 35231577 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35231577 | 10.1016/j.bmcl.2022.128647 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine