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Compound Detail

CHEMBL609668

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COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609668
Phase Preclinical
Structure Type MOL
InChI Key FYXWOKCKADGGGY-QWAKEFERSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.68
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.38

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.77 5.77 1698.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1700.0 nM 5.77 Inhibitory activity against Acetylcholinesterase 8978837
Acetylcholinesterase IC50 = 1698.24 nM 5.77 Inhibition acetylcholinesterase (AChE) enzyme. 9435905

Literature References

PubMed DOI Target Context # Activities
8978837 10.1021/jm950771r Acetylcholinesterase 1
9435905 10.1021/jm970488n Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine