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Compound Detail

CHEMBL75699

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CCOC(=O)N1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75699
Phase Preclinical
Structure Type MOL
InChI Key VLBNWFKIPQJSFG-RFUYNDQBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.38
ALogP
5
HBA
1
HBD
68.2
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23NO5
MW 345.40
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.18

Activity Summary

IC50 2 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 67000.0 nM 4.17 In vitro inhibitory activity against acetylcholinesterase (AChE) in Electrophoru... 12824041

Literature References

PubMed DOI Target Context # Activities
12824041 10.1016/s0960-894x(03)00397-4 Cholinesterase 2
12824041 10.1016/s0960-894x(03)00397-4 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine