Compound Detail
CHEMBL560116
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COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL560116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGMYNFJANBHLKA-LVKFHIPRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
2.59
ALogP
10
HBA
5
HBD
159.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.12 | 5.12 | 7520.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.03 | 5.03 | 9340.0 | 1 |
| Lysine-specific histone demethylase 1A CHEMBL6136 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant human PDE5A1 catalytic domain (535 to 860 residues) ex... | 26908025 |
| MCF7 | IC50 | = | 7520.0 | nM | 5.12 | Antitumor activity against human MCF7 cells assessed as cell viability incubated... | 36753987 |
| Vero | IC50 | = | 9340.0 | nM | 5.03 | Cytotoxicity against African green monkey Vero cells | 36753987 |
| Lysine-specific histone demethylase 1A | IC50 | = | 16700.0 | nM | 4.78 | Inhibition of LSD1 (unknown origin) by fluorescence assay | 30552007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19523827 | 10.1016/j.bmcl.2009.05.103 | Unchecked | 5 |
| 19523827 | 10.1016/j.bmcl.2009.05.103 | NON-PROTEIN TARGET | 1 |
| 30552007 | 10.1016/j.bmc.2018.12.013 | Lysine-specific histone demethylase 1A | 1 |
| 26908025 | 10.1021/acs.jmedchem.5b01813 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 36753987 | 10.1016/j.bmc.2023.117188 | MCF7 | 1 |
| 36753987 | 10.1016/j.bmc.2023.117188 | Vero | 1 |
| 36753987 | 10.1016/j.bmc.2023.117188 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine