Compound Detail
CHEMBL5572472
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Br.Cc1c(Nc2nccc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3ccc(CN4CC[C@@H](C(=O)O)C4)c(C#N)c3o2)c1C
Basic Information
| ChEMBL ID | CHEMBL5572472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZQVAVCVMDJMFN-GAQUOPITSA-N |
| Parent Compound | CHEMBL6070227 |
| Active Moiety | CHEMBL6070227 |
1
Targets
1
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 1 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death protein 1 CHEMBL3307223 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death protein 1 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human recombinant PD-1 by HTRF analysis | 38348878 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38348878 | 10.1021/acs.jmedchem.3c02362 | Programmed cell death protein 1 | 1 |
Data from ChEMBL 36 via Core Engine