Compound Detail
CHEMBL2113367
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CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(NCCCN(C)CCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3[C@H](C1)C2.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL2113367 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUBHLRLKTQMDFJ-ZWAFISQMSA-N |
| Parent Compound | CHEMBL2219588 |
| Active Moiety | CHEMBL2219588 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
642.7
MW (Da)
9.59
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Acetylcholinesterase CHEMBL4768 | IC50 | 9.36 | 9.315 | 0.4 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 7.51 | 7.51 | 31.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.29 | nM | 9.54 | Inhibitory concentration against Acetylcholinesterase from human erythrocytes | 15771413 |
| Acetylcholinesterase | IC50 | = | 0.44 | nM | 9.36 | Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes a... | 15771413 |
| Acetylcholinesterase | IC50 | = | 0.54 | nM | 9.27 | Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes | 15771413 |
| Cholinesterase | IC50 | = | 31.1 | nM | 7.51 | 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