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Compound Detail

CHEMBL2058979

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C=CCC12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058979
Phase Preclinical
Structure Type MOL
InChI Key STQVIMLEHJYATM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
4.36
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN3O2
MW 381.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 5.36 5.36 4360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4360.0 nM 5.36 Inhibition of AChE in Wistar rat brain homogenate using acetylthiocholine iodide... 22831800

Literature References

PubMed DOI Target Context # Activities
22831800 10.1016/j.bmc.2012.06.048 Acetylcholinesterase 2
22831800 10.1016/j.bmc.2012.06.048 Butyrylcholinesterase 2
22831800 10.1016/j.bmc.2012.06.048 Unchecked 1

Data from ChEMBL 36 via Core Engine