Compound Detail
CHEMBL5275356
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COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(CCC4CCN(Cc5ccccc5)CC4)CC(=O)N23)cc1
Basic Information
| ChEMBL ID | CHEMBL5275356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGKJYYMHPLWVQZ-AFPLUKJUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
5.16
ALogP
4
HBA
1
HBD
68.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 7.82 | 6.66 | 15.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.82 | 6.66 | 15.0 | 2 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 5.49 | 5.49 | 3231.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of PDE5A1 (unknown origin) using FAM-cGMP as substrate incubated for ... | 33412421 |
| Acetylcholinesterase | IC50 | = | 15.0 | nM | 7.82 | Inhibition of AChE (unknown origin) | 33528252 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of PDE5 (unknown origin) | 33528252 |
| Acetylcholinesterase | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 38614063 |
| Acetylcholinesterase | IC50 | = | 3231.0 | nM | 5.49 | Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate incuba... | 33412421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33412421 | 10.1016/j.ejmech.2020.113123 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 33412421 | 10.1016/j.ejmech.2020.113123 | Acetylcholinesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Acetylcholinesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | No relevant target | 1 |
| 38614063 | 10.1016/j.ejmech.2024.116386 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 38614063 | 10.1016/j.ejmech.2024.116386 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine