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Compound Detail

CHEMBL1243111

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CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243111
Phase Preclinical
Structure Type MOL
InChI Key UUQLGETXWSEMFB-RSXGOPAZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
5.24
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.64
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O2
MW 413.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.03

Activity Summary

IC50 1 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.61 6.61 245.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 245.3 nM 6.61 Inhibition of human AChE by Ellmans test 20684567

Literature References

PubMed DOI Target Context # Activities
20684567 10.1021/jm100573q Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine