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Compound Detail

CHEMBL307693

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O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL307693
Phase Preclinical
Structure Type MOL
InChI Key NAMSGSSCIKIOGU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
6.12
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N2O
MW 438.62
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.07 6.07 853.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 6.07 6.07 853.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 853.0 nM 6.07 Inhibition of acetylcholinesterase (AChE) 8057278
Acetylcholinesterase IC50 = 853.0 nM 6.07 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
8057278 10.1021/jm00041a007 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine