Compound Detail
CHEMBL4128061
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O=C(Cc1cc(=O)oc2cc(O)ccc12)NCCCCCCCNC(=O)c1cccc2c(=O)c3ccccc3[nH]c12
Basic Information
| ChEMBL ID | CHEMBL4128061 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQRJIPTWWDIFBI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
553.6
MW (Da)
4.53
ALogP
6
HBA
4
HBD
141.5
PSA (Ų)
0.11
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.23 | 5.23 | 5850.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.49 | 4.49 | 32530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5850.0 | nM | 5.23 | Inhibition of human erythrocyte AChE using acetylthiocholine as substrate preinc... | 30017112 |
| Cholinesterase | IC50 | = | 32530.0 | nM | 4.49 | Inhibition of human plasmatic BuChE using butylthiocholine as substrate preincub... | 30017112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30017112 | 10.1016/j.bmc.2018.05.042 | Acetylcholinesterase | 2 |
| 30017112 | 10.1016/j.bmc.2018.05.042 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine