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

CHEMBL4568442

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
CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4568442
Phase Preclinical
Structure Type MOL
InChI Key UYQRWUWLBSTWCM-XEZPLFJOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.74
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H29NO4
MW 335.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.68

Activity Summary

IC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.68 5.68 2100.0 1
SK-OV-3
CHEMBL614925
 IC50 5.44 5.44 3600.0 1
HeLa
CHEMBL399
 IC50 5.28 5.28 5300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2100.0 nM 5.68 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31513408
SK-OV-3 IC50 = 3600.0 nM 5.44 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31513408
HeLa IC50 = 5300.0 nM 5.28 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31513408

Literature References

PubMed DOI Target Context # Activities
31513408 10.1021/acs.jnatprod.9b00670 A549 1
31513408 10.1021/acs.jnatprod.9b00670 HeLa 1
31513408 10.1021/acs.jnatprod.9b00670 SK-OV-3 1

Data from ChEMBL 36 via Core Engine