Compound Detail
CHEMBL3410952
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Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4ccccc14)CCCC3)O2
Basic Information
| ChEMBL ID | CHEMBL3410952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGELYORQPXWSGA-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
501.7
MW (Da)
5.84
ALogP
5
HBA
3
HBD
83.5
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.28 | 7.69 | 5.2 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 7.81 | 7.81 | 15.6 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 7.36 | 7.36 | 44.2 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.27 | 6.145 | 535.0 | 2 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.25 | 6.25 | 558.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 5.2 | nM | 8.28 | Inhibition of human serum BuChE using S-butyrylthiocholine iodide as substrate p... | 25656088 |
| Cholinesterase | IC50 | = | 15.6 | nM | 7.81 | Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate ... | 25656088 |
| No relevant target | IC50 | = | 44.2 | nM | 7.36 | Antioxidant activity assessed as DPPH scavenging activity after 30 mins by spect... | 25656088 |
| Cholinesterase | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human plasmatic BChE using butyrylthiocholine as substrate preincu... | 26503905 |
| Acetylcholinesterase | IC50 | = | 535.0 | nM | 6.27 | Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... | 25656088 |
| Acetylcholinesterase | IC50 | = | 558.4 | nM | 6.25 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... | 25656088 |
| Acetylcholinesterase | IC50 | = | 950.0 | nM | 6.02 | Inhibition of human recombinant AChE using acetylthiocholine as substrate preinc... | 26503905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25656088 | 10.1016/j.ejmech.2015.01.058 | Cholinesterase | 2 |
| 25656088 | 10.1016/j.ejmech.2015.01.058 | Acetylcholinesterase | 2 |
| 25656088 | 10.1016/j.ejmech.2015.01.058 | Unchecked | 2 |
| 25656088 | 10.1016/j.ejmech.2015.01.058 | No relevant target | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Acetylcholinesterase | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Cholinesterase | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | Cholinesterases; ACHE & BCHE | 1 |
| 26503905 | 10.1021/acs.jmedchem.5b01325 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine