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Compound Detail

CHEMBL5595800

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CN(C)C(=O)Oc1ccc(C(=O)C2CCC(Cc3ccccc3)CC2)c(OC(=O)N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5595800
Phase Preclinical
Structure Type MOL
InChI Key QUBJIFMMXQEBLI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
5.04
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O5
MW 452.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.28 6.28 530.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.11 5.11 7800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 530.0 nM 6.28 Inhibition of equine BuChE 38852337
Acetylcholinesterase IC50 = 7800.0 nM 5.11 Inhibition of electric eel AChE 38852337

Literature References

PubMed DOI Target Context # Activities
38852337 10.1016/j.ejmech.2024.116569 Cholinesterase 1
38852337 10.1016/j.ejmech.2024.116569 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine