Compound Detail
CHEMBL538573
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CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3C(C1)C2.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL538573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRJJOQRCCWATMS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL401273 |
| Active Moiety | CHEMBL401273 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
10.44
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 8.8 | 8.755 | 1.6 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.33 | nM | 9.48 | Inhibitory concentration against Acetylcholinesterase from human erythrocytes | 15771413 |
| Acetylcholinesterase | IC50 | = | 1.6 | nM | 8.8 | Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes a... | 15771413 |
| Acetylcholinesterase | IC50 | = | 1.97 | nM | 8.71 | Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes | 15771413 |
| Cholinesterase | IC50 | = | 7.38 | nM | 8.13 | Inhibitory concentration against Butyrylcholinesterase from human erythrocytes | 15771413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771413 | 10.1021/jm0496741 | Acetylcholinesterase | 3 |
| 15771413 | 10.1021/jm0496741 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine