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Compound Detail

CHEMBL609671

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CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL609671
Phase Preclinical
Structure Type MOL
InChI Key CWDMLSUBWFNYMH-DAFXYXGESA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
2.94
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H27N3O2
MW 317.43
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.67

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.82 6.82 152.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 152.0 nM 6.82 Inhibitory activity against Acetylcholinesterase 8978837
Acetylcholinesterase IC50 = 152.05 nM 6.82 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