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Compound Detail

CHEMBL4175479

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COc1cc(O)c(CC=C(C)C)c(-c2cc3ccc(O)cc3o2)c1C/C=C(\C)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175479
Phase Preclinical
Structure Type MOL
InChI Key RWCKNTGKPWFFSO-SRZZPIQSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
8.26
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36O4
MW 460.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.82

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.2 6.2 630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 630.0 nM 6.2 Inhibition of BChE (unknown origin) using thiocholine as substrate preincubated ... 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 1

Data from ChEMBL 36 via Core Engine