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Compound Detail

CHEMBL4541615

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CC[C@H]1CN2CCc3cc(OC)c(O)cc3[C@@H]2C[C@@H]1CCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541615
Phase Preclinical
Structure Type MOL
InChI Key ZJAPYOYBZAXDLK-XEZPLFJOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
2.73
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H27NO3
MW 305.42
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.63

Activity Summary

IC50 3 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 8.0 8.0 10.0 1
SK-OV-3
CHEMBL614925
 IC50 7.22 7.22 60.0 1
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 10.0 nM 8.0 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31513408
SK-OV-3 IC50 = 60.0 nM 7.22 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31513408
A549 IC50 = 200.0 nM 6.7 Cytotoxicity against human A549 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