Compound Detail
CHEMBL3288074
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C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OS(=O)(=O)[O-].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3288074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMXCVAGNZYUFIB-CTNMRGLWSA-L |
| Parent Compound | CHEMBL3306995 |
| Active Moiety | CHEMBL3306995 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
602.9
MW (Da)
6.65
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 4.19 | 4.19 | 64300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 64300.0 | nM | 4.19 | Inhibition of BChE in horse serum using butyrylthiocholine iodide as substrate a... | 24835788 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24835788 | 10.1016/j.bmc.2014.04.050 | Acetylcholinesterase | 2 |
| 24835788 | 10.1016/j.bmc.2014.04.050 | Cholinesterase | 2 |
| 24835788 | 10.1016/j.bmc.2014.04.050 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine