Compound Detail
CHEMBL4435044
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O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4435044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVANOXIAOYTXBY-ANHUGMMASA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
4.88
ALogP
5
HBA
1
HBD
78.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase CHEMBL1827 | IC50 | 9.82 | 7.6933 | 0.1 | 3 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.5 | 7.16 | 32.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Butyrylcholinesterase CHEMBL3403 | IC50 | 5.41 | 5.41 | 3880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 0.15 | nM | 9.82 | Inhibition of PDE5A (unknown origin) | 38614063 |
| Acetylcholinesterase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of AChE from rat cortex by Ellman's method | 31103902 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 36.0 | nM | 7.44 | Inhibition of PDE5A1 (unknown origin) using FAM-cGMP as substrate incubated for ... | 33412421 |
| Acetylcholinesterase | IC50 | = | 153.0 | nM | 6.82 | Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate incuba... | 33412421 |
| Acetylcholinesterase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 38614063 |
| cGMP-specific 3',5'-cyclic phosphodiesterase | IC50 | = | 1530.0 | nM | 5.82 | Inhibition of PDE5A1 (unknown origin) by immobilized metal ion affinity-based fl... | 31103902 |
| Butyrylcholinesterase | IC50 | = | 3880.0 | nM | 5.41 | Inhibition of BuChE from rat serum by Ellman's method | 31103902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31103902 | 10.1016/j.ejmech.2019.05.020 | Acetylcholinesterase | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | Butyrylcholinesterase | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | cGMP-dependent 3',5'-cyclic phosphodiesterase | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | High affinity 3',5'-cyclic-AMP phosphodiesterase 7A | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | Unchecked | 1 |
| 33412421 | 10.1016/j.ejmech.2020.113123 | cGMP-specific 3',5'-cyclic phosphodiesterase | 1 |
| 33412421 | 10.1016/j.ejmech.2020.113123 | Acetylcholinesterase | 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