Compound Detail
CHEMBL5283695
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COc1cc(OC(C)=O)c(-c2c(OC(C)=O)cc(OC)c3c2C=C[C@](C)(CCC2=C(C)CCCC2(C)C)O3)c2c1O[C@](C)(CCC1=C(C)CCCC1(C)C)C=C2
Basic Information
| ChEMBL ID | CHEMBL5283695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZABFGDYTNLMKSZ-WPVYDPPMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
767.0
MW (Da)
12.16
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 CHEMBL3736 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 CHEMBL4523993 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme 2 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of his-tagged SARS-COV2 S-RBD binding to C-terminal Fc-tagged human A... | 36657039 |
| Programmed cell death protein 1/Programmed cell death 1 ligand 1 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of C-terminal his tagged human PD-1/human Fc tagged PDL-1 interaction... | 36657039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36657039 | 10.1021/acs.jnatprod.2c01030 | Programmed cell death protein 1/Programmed cell death 1 ligand 1 | 1 |
| 36657039 | 10.1021/acs.jnatprod.2c01030 | Angiotensin-converting enzyme 2 | 1 |
| 36657039 | 10.1021/acs.jnatprod.2c01030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine