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Compound Detail

CHEMBL5397089

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CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1cccc(C)c1)/C(=C/C(C)=O)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5397089
Phase Preclinical
Structure Type MOL
InChI Key MUKXHEKVJMXIIP-XYGWBWBKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
6.60
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O3S
MW 452.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.12 6.12 761.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 761.0 nM 6.12 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 38516603

Literature References

PubMed DOI Target Context # Activities
38516603 10.1039/d3md00708a Cholinesterase 1

Data from ChEMBL 36 via Core Engine