Compound Detail
CHEMBL3780423
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C#CCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL3780423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVIYQRQPFVMUJF-IOSPBWAASA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
593.9
MW (Da)
7.01
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Ki 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.09 | 5.09 | 8140.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.82 | 4.82 | 15080.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 8140.0 | nM | 5.09 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 26383128 |
| Acetylcholinesterase | IC50 | = | 15080.0 | nM | 4.82 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 26383128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Acetylcholinesterase | 2 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine