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Compound Detail

CHEMBL2058984

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CCC(C)(C)C12CCN(C)C1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058984
Phase Preclinical
Structure Type MOL
InChI Key KRYUIRYOZARVOP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.08
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.79
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O2
MW 393.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.14

Activity Summary

IC50 1 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 4.74 4.74 18400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 18400.0 nM 4.74 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