Compound Detail
CHEMBL3780430
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CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](OC(=O)CCl)[C@H](OC(=O)CCl)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3780430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOISDXOOPFKPPH-RVKVHZCSSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
714.8
MW (Da)
9.02
ALogP
5
HBA
1
HBD
81.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.82
Ki 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.2 | 5.2 | 6250.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.82 | 4.82 | 15280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 6250.0 | nM | 5.2 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 26383128 |
| Acetylcholinesterase | IC50 | = | 15280.0 | 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 | 3 |
| 26383128 | 10.1016/j.ejmech.2015.09.007 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine