Compound Detail
CHEMBL4785255
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Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN[C@](C)(CO)C(=O)O)cc2Cl)cccc1-c1cnc2ccccc2n1
Basic Information
| ChEMBL ID | CHEMBL4785255 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJGBSKXWCFJEDI-UUWRZZSWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
624.1
MW (Da)
5.61
ALogP
9
HBA
3
HBD
150.5
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 CHEMBL3580522 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.93 | 6.93 | 118.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Programmed cell death 1 ligand 1 | IC50 | = | 1.0 | nM | 9.0 | Binding affinity to human PDL1 assessed as reduction in PDL1/human PD1protein-pr... | 33272018 |
| Unchecked | IC50 | = | 118.0 | nM | 6.93 | Homogenous Time-Resolved Fluorescence (HTRF) Binding Assay: The interaction of P... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33272018 | 10.1021/acs.jmedchem.0c01362 | Programmed cell death 1 ligand 1 | 1 |
Data from ChEMBL 36 via Core Engine