Compound Detail
CHEMBL4472332
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Cc1c(COc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cncc(C#N)c3)c2)cccc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4472332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBAJSHKXFFMTLV-GDLZYMKVSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
4.62
ALogP
7
HBA
3
HBD
124.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.28
Kd 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | Kd | 8.96 | 8.96 | 1.1 | 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 |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | Kd | = | 1.1 | nM | 8.96 | Binding affinity to FC-tagged human PDL1 by SPR assay | 31351692 |
| 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 |
|---|---|---|---|
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 31351692 | 10.1016/j.bmcl.2019.07.027 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine