Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2181438

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCc1cc(C)nc(/C=N/O)c1O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181438
Phase Preclinical
Structure Type MOL
InChI Key CLGRDIKRJXQZCJ-AJBULDERSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.67
ALogP
7
HBA
2
HBD
87.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37N3O4
MW 503.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.15

Activity Summary

Kd 2 meas. best 4.29
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Kd 4.29 4.195 51000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Kd = 51000.0 nM 4.29 Binding affinity to tabun-human AChE complex 23148598
Acetylcholinesterase Kd = 79000.0 nM 4.1 Binding affinity to VX-human AChE complex 23148598

Literature References

PubMed DOI Target Context # Activities
23148598 10.1021/jm3015519 Acetylcholinesterase 8

Data from ChEMBL 36 via Core Engine