Compound Detail
CHEMBL5089999
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N#Cc1ccc2[nH]cc(CCCN3CCN(C4=CC5CC(CC6CCN(Cc7ccccc7)CC6)C(=O)C5C=C4)CC3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5089999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVTIKMWHTDZQOG-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
6.17
ALogP
5
HBA
1
HBD
66.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.36
EC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL3198 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.74 | 7.74 | 18.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 6.5 | 6.5 | 316.0 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 6.26 | 6.26 | 551.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.38 | nM | 8.36 | Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide a... | 34922191 |
| Sodium-dependent serotonin transporter | IC50 | = | 18.36 | nM | 7.74 | Inhibition of SERT (unknown origin) in HEK293 cells assessed as inhibition of 5-... | 34922191 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 316.0 | nM | 6.5 | Agonist activity at human 5-HT1A receptor expressed in HEK293 cells incubated fo... | 34922191 |
| Cholinesterase | IC50 | = | 551.0 | nM | 6.26 | Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate ... | 34922191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34922191 | 10.1016/j.ejmech.2021.114045 | Acetylcholinesterase | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Cholinesterase | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Unchecked | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | 5-hydroxytryptamine receptor 1A | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | Sodium-dependent serotonin transporter | 1 |
| 34922191 | 10.1016/j.ejmech.2021.114045 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine