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Compound Detail

CHEMBL4117443

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CCC(C)(C)NCC(O)c1cc(OC(=O)N(C)C)cc(OC(=O)N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4117443
Phase Preclinical
Structure Type MOL
InChI Key SYWTZCLVKUGBKA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
2.62
ALogP
6
HBA
2
HBD
91.3
PSA (Ų)
0.75
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 C19H31N3O5
MW 381.47
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.9 6.9 125.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 125.67 nM 6.9 Inhibition of equine BChE 35858523

Literature References

PubMed DOI Target Context # Activities
35858523 10.1016/j.ejmech.2022.114606 Acetylcholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Cholinesterase 1
35858523 10.1016/j.ejmech.2022.114606 Unchecked 1

Data from ChEMBL 36 via Core Engine