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Compound Detail

CHEMBL4464964

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CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)C(=O)NCC1CCN(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4464964
Phase Preclinical
Structure Type MOL
InChI Key BNNJLQBJRPWKPI-VWLOTQADSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
2.48
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N6O2
MW 460.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 9.77 9.77 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 0.17 nM 9.77 Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substra... 30765302

Literature References

PubMed DOI Target Context # Activities
30765302 10.1016/j.bmc.2018.12.030 Cholinesterase 3
30765302 10.1016/j.bmc.2018.12.030 Acetylcholinesterase 1
30765302 10.1016/j.bmc.2018.12.030 Unchecked 1
30765302 10.1016/j.bmc.2018.12.030 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine