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Compound Detail

CHEMBL609672

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

Basic Information

ChEMBL ID CHEMBL609672
Phase Preclinical
Structure Type MOL
InChI Key UBUVSWQRLSPXCW-LWKPJOBUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
2.55
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.91
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 C17H25N3O2
MW 303.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.73

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.46 4.46 34994.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 35000.0 nM 4.46 Inhibitory activity against Acetylcholinesterase 8978837
Acetylcholinesterase IC50 = 34994.52 nM 4.46 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