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Compound Detail

CHEMBL134251

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CNC(=O)Oc1cc2c(cc1C)N(C)[C@H]1N(C)CC[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134251
Phase Preclinical
Structure Type MOL
InChI Key LWKZVVXKVJQNHR-ZBFHGGJFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
2.08
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3O2
MW 289.38
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.17

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.07 5.07 8530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 8530.0 nM 5.07 In vitro inhibition of human plasma butyrylcholinesterase. 11708910

Literature References

PubMed DOI Target Context # Activities
11708910 10.1021/jm010080x Acetylcholinesterase 1
11708910 10.1021/jm010080x Cholinesterase 1

Data from ChEMBL 36 via Core Engine