Compound Detail
CHEMBL4646568
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Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCC(O)C3)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
Basic Information
| ChEMBL ID | CHEMBL4646568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCJACZWANLIGQL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
6.68
ALogP
7
HBA
1
HBD
84.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
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 | 7.89 | 7.89 | 12.9 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 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 | = | 12.9 | nM | 7.89 | Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay | 32667799 |
| B16-F10 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against mouse B16/F10 cells assessed as reduction in cell viability... | 32667799 |
| A549 | IC50 | = | 4200.0 | nM | 5.38 | Cytotoxicity against human A549 cells assessed as reduction in cell viability me... | 32667799 |
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability me... | 32667799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32667799 | 10.1021/acs.jmedchem.0c00574 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | A549 | 1 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | MCF7 | 1 |
| 32667799 | 10.1021/acs.jmedchem.0c00574 | B16-F10 | 1 |
Data from ChEMBL 36 via Core Engine