Compound Detail
CHEMBL5180663
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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL5180663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBXVXKRWOVBUDB-IZEXYCQBSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
641.1
MW (Da)
6.14
ALogP
8
HBA
2
HBD
121.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.85
EC50 1 meas. best 8.85
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 | 8.85 | 8.85 | 1.4 | 1 |
| T-cell line CHEMBL614685 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell line | EC50 | = | 1.4 | nM | 8.85 | Cytotoxicity against T cell (unknown origin) | 34954618 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 1.4 | nM | 8.85 | Inhibition of PD-I/PD-L1 interaction (unknown origin) | 37196547 |
| Unchecked | IC50 | = | 5.3 | nM | 8.28 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: The interaction of P... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34954618 | 10.1016/j.bmc.2021.116579 | T-cell line | 1 |
| 37196547 | 10.1016/j.ejmech.2023.115465 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine