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Compound Detail

CHEMBL2181433

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COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1ccc(O)c(/C=N/O)n1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181433
Phase Preclinical
Structure Type MOL
InChI Key CQUMHRFRPNTKHI-TWKHWXDSSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
5.36
ALogP
7
HBA
2
HBD
87.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35N3O4
MW 489.62
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.08

Activity Summary

Kd 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Kd 4.85 4.7033 14000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Kd = 14000.0 nM 4.85 Binding affinity to tabun-human AChE complex 23148598
Acetylcholinesterase Kd = 14500.0 nM 4.84 Binding affinity to paraoxon-human AChE complex 23148598
Acetylcholinesterase Kd = 38000.0 nM 4.42 Binding affinity to VX-human AChE complex 23148598

Literature References

PubMed DOI Target Context # Activities
23148598 10.1021/jm3015519 Acetylcholinesterase 10

Data from ChEMBL 36 via Core Engine