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Compound Detail

CHEMBL382351

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CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382351
Phase Preclinical
Structure Type MOL
InChI Key PIJVFDBKTWXHHD-DZGCQCFKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
1.77
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H21N3O2
MW 275.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.15

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.6 5.6 2490.0 1
Acetylcholinesterase
CHEMBL220
 IC50 5.0 5.0 9890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 2490.0 nM 5.6 Anticholinesterase activity against human plasma BChE 16570913
Acetylcholinesterase IC50 = 9890.0 nM 5.0 Anticholinesterase activity against human erythrocyte AChE 16570913

Literature References

PubMed DOI Target Context # Activities
16570913 10.1021/jm050578p Acetylcholinesterase 1
16570913 10.1021/jm050578p Cholinesterase 1
16570913 10.1021/jm050578p Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine