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Compound Detail

CHEMBL4160696

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COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4160696
Phase Preclinical
Structure Type MOL
InChI Key HMFPNGCVUHYYTQ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.96
ALogP
5
HBA
0
HBD
55.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO4
MW 431.53
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.34

Activity Summary

IC50 8 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.76 6.4275 173.0 4
Cholinesterase
CHEMBL5763
 IC50 5.78 5.49 1670.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 173.0 nM 6.76 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 29324339
Acetylcholinesterase IC50 = 286.0 nM 6.54 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 29324339
Acetylcholinesterase IC50 = 415.0 nM 6.38 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 29324339
Acetylcholinesterase IC50 = 924.0 nM 6.03 Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate... 29324339
Cholinesterase IC50 = 1670.0 nM 5.78 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 29324339
Cholinesterase IC50 = 1830.0 nM 5.74 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 29324339
Cholinesterase IC50 = 3970.0 nM 5.4 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 29324339
Cholinesterase IC50 = 9070.0 nM 5.04 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 29324339

Literature References

PubMed DOI Target Context # Activities
29324339 10.1016/j.ejmech.2017.12.084 Acetylcholinesterase 5
29324339 10.1016/j.ejmech.2017.12.084 Cholinesterase 5
29324339 10.1016/j.ejmech.2017.12.084 No relevant target 1

Data from ChEMBL 36 via Core Engine