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Compound Detail

CHEMBL465156

LAKOOCHIN B
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CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(CC=C(C)C)c1-c1cc2ccc(O)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465156
Name LAKOOCHIN B
Phase Preclinical
Structure Type MOL
InChI Key SYIDABHGIYOYPG-KEBDBYFISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
7.96
ALogP
4
HBA
3
HBD
73.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H34O4
MW 446.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.73

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.0 7.0 100.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.97 5.97 1080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 100.0 nM 7.0 Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated ... 29126732
Acetylcholinesterase IC50 = 1080.0 nM 5.97 Inhibition of electric eel AChE using acetylthiocholine as substrate preincubate... 29126732

Literature References

PubMed DOI Target Context # Activities
29126732 10.1016/j.ejmech.2017.10.019 Cholinesterase 2
29126732 10.1016/j.ejmech.2017.10.019 Acetylcholinesterase 2
15043440 10.1021/np030429e Mycobacterium tuberculosis 1
15043440 10.1021/np030429e KB 1
15043440 10.1021/np030429e NON-PROTEIN TARGET 1
29126732 10.1016/j.ejmech.2017.10.019 Unchecked 1

Data from ChEMBL 36 via Core Engine