Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5200469

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CON(C)C(=O)Oc1ccc(C2CC(=O)c3c(O)cc(OC(=O)N(C)OC)cc3O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200469
Phase Preclinical
Structure Type MOL
InChI Key ODMAPYZVYSQENJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
3.08
ALogP
9
HBA
1
HBD
124.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O9
MW 446.41
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.59

Activity Summary

IC50 2 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 5.0 5.0 9900.0 1
Butyrylcholinesterase
CHEMBL3403
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 9900.0 nM 5.0 Inhibition of rat cortex AChE using acetylthiocholine as substrate incubated for... 35065231
Butyrylcholinesterase IC50 = 18100.0 nM 4.74 Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as subs... 35065231

Literature References

PubMed DOI Target Context # Activities
35065231 10.1016/j.bmcl.2022.128574 No relevant target 1
35065231 10.1016/j.bmcl.2022.128574 Acetylcholinesterase 1
35065231 10.1016/j.bmcl.2022.128574 Butyrylcholinesterase 1
35065231 10.1016/j.bmcl.2022.128574 Unchecked 1

Data from ChEMBL 36 via Core Engine