Compound Detail
CHEMBL25629
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C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)C21
Basic Information
| ChEMBL ID | CHEMBL25629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRYSZHFLILWJHG-XJJMBZDKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
2.19
ALogP
8
HBA
3
HBD
130.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 35000.0 | nM | 4.46 | Inhibitory activity against Acetylcholinesterase | 10890154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10890154 | 10.1016/s0960-894x(00)00218-3 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine