Compound Detail
CHEMBL5401055
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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC[C@@H](O)CO)cc3Cl)ncnc12
Basic Information
| ChEMBL ID | CHEMBL5401055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOHITRLPZRFUBM-GYOJGHLZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
955.9
MW (Da)
8.07
ALogP
14
HBA
6
HBD
215.3
PSA (Ų)
0.04
QED
4
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.62
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 | 7.62 | 7.62 | 23.8 | 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 | = | 23.78 | nM | 7.62 | Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 60 min by HT... | 38628793 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38628793 | 10.1021/acsmedchemlett.4c00014 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 2 |
| 38628793 | 10.1021/acsmedchemlett.4c00014 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine