Compound Detail
CHEMBL3216554
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CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3216554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIJFMNBXCJCRFX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL2021630 |
| Active Moiety | CHEMBL2021630 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
621.3
MW (Da)
10.96
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.58 | 7.58 | 26.6 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4.19 | nM | 8.38 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 22185619 |
| Cholinesterase | IC50 | = | 26.6 | nM | 7.58 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 22185619 |
| Beta-secretase 1 | IC50 | = | 7300.0 | nM | 5.14 | Inhibition of human recombinant BACE-1 using M-2420 as substrate preincubated fo... | 22185619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22185619 | 10.1021/jm200840c | Acetylcholinesterase | 3 |
| 22185619 | 10.1021/jm200840c | Cholinesterase | 2 |
| 22185619 | 10.1021/jm200840c | Beta-secretase 1 | 2 |
| 22185619 | 10.1021/jm200840c | Unchecked | 1 |
| 22185619 | 10.1021/jm200840c | ADMET | 1 |
| 22185619 | 10.1021/jm200840c | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine