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Compound Detail

CHEMBL1651089

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COC(C)(C)[C@H](O)CC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651089
Phase Preclinical
Structure Type MOL
InChI Key DXUCGAHPDLXISA-CECLQJIQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
4.43
ALogP
6
HBA
1
HBD
82.0
PSA (Ų)
0.46
QED
0
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 C22H26O6
MW 386.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 1.90

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 4.95 4.95 11200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 11200.0 nM 4.95 Inhibition of horse serum BChE after 2 mins by Ellman's reaction 20964319

Literature References

PubMed DOI Target Context # Activities
30070833 10.1021/acs.jnatprod.8b00405 PANC-1 2
30070833 10.1021/acs.jnatprod.8b00405 PSN1 2
30070833 10.1021/acs.jnatprod.8b00405 MIA PaCa-2 2
20964319 10.1021/np100531x Cholinesterase 1

Data from ChEMBL 36 via Core Engine