Compound Detail
CHEMBL54577
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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)C2N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL54577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKDFOVDLOVYRAJ-TXDWVUBVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
6.40
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 6.0 | nM | 8.22 | Ability to inhibit butyrylcholinesterase (BChE), freshly prepared from human pla... | 10346939 |
| Cholinesterase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique | 20627738 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10346939 | 10.1021/jm980459s | Acetylcholinesterase | 1 |
| 10346939 | 10.1021/jm980459s | Cholinesterase | 1 |
| 10346939 | 10.1021/jm980459s | Cholinesterases; ACHE & BCHE | 1 |
| 20627738 | 10.1016/j.bmc.2010.05.022 | Acetylcholinesterase | 1 |
| 20627738 | 10.1016/j.bmc.2010.05.022 | Cholinesterase | 1 |
| 20627738 | 10.1016/j.bmc.2010.05.022 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine