Compound Detail
CHEMBL5411364
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Cc1c(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
Basic Information
| ChEMBL ID | CHEMBL5411364 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QARLNMDDSQMINK-SMCANUKXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
693.8
MW (Da)
6.81
ALogP
10
HBA
3
HBD
151.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.92
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 | 7.92 | 6.72 | 12.1 | 2 |
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 | = | 12.13 | nM | 7.92 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HT... | 38628793 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 3000.0 | nM | 5.52 | TBD: TBD | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38628793 | 10.1021/acsmedchemlett.4c00014 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine