Compound Detail
CHEMBL5401026
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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 | CHEMBL5401026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QARLNMDDSQMINK-BVRKHOPBSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
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 4 meas. best 9.26
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 | 9.26 | 7.8875 | 0.6 | 4 |
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 | = | 0.55 | nM | 9.26 | Alphascreen Assay: Binding assays were conducted in a low volume white 384-well ... | - |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human PD-L1/PD-L1 interaction incubated for 15 mins by TR-FRET ass... | 38665838 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 5.5 | nM | 8.26 | PD-1/PD-L1 Binding Assay: Binding assays were conducted in a low volume white 38... | - |
| 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 |
|---|---|---|---|
| 38665824 | 10.1039/d3md00636k | MC-38 | 3 |
| 38109261 | 10.1021/acs.jmedchem.3c01534 | CT26 | 2 |
| 38109261 | 10.1021/acs.jmedchem.3c01534 | Unchecked | 1 |
| 38665824 | 10.1039/d3md00636k | MDA-MB-231 | 1 |
| 38665838 | 10.1039/d3md00655g | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 38748913 | 10.1021/acs.jmedchem.4c00553 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine