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Compound Detail

CHEMBL2181436

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COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCc1ccnc(/C=N/O)c1O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181436
Phase Preclinical
Structure Type MOL
InChI Key IPRXAOUPTQBXDF-RDRPBHBLSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
4.58
ALogP
7
HBA
2
HBD
87.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O4
MW 461.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.03

Activity Summary

Kd 2 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Kd 4.41 4.41 38700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Kd = 38700.0 nM 4.41 Binding affinity to paraoxon-human AChE complex 23148598

Literature References

PubMed DOI Target Context # Activities
23148598 10.1021/jm3015519 Acetylcholinesterase 7

Data from ChEMBL 36 via Core Engine