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Compound Detail

CHEMBL4646476

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CCCCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4646476
Phase Preclinical
Structure Type MOL
InChI Key NURRTZMESNBTHD-FCQUAONHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

582.8
MW (Da)
10.06
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H54O6
MW 582.82
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.20

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB 3-1
CHEMBL614590
 IC50 5.51 5.51 3100.0 1
HEK293
CHEMBL614818
 IC50 5.41 5.41 3900.0 1
MCF7
CHEMBL387
 IC50 5.11 5.11 7700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 3100.0 nM 5.51 Cytotoxicity against human KB3-1 cells after 68 hrs by MTT assay 32243160
HEK293 IC50 = 3900.0 nM 5.41 Cytotoxicity against HEK293 cells after 68 hrs by MTT assay 32243160
MCF7 IC50 = 7700.0 nM 5.11 Cytotoxicity against human MCF7 cells after 68 hrs by MTT assay 32243160

Literature References

PubMed DOI Target Context # Activities
32243160 10.1021/acs.jnatprod.0c00027 KB 3-1 1
32243160 10.1021/acs.jnatprod.0c00027 NCI-H460 1
32243160 10.1021/acs.jnatprod.0c00027 HEK293 1
32243160 10.1021/acs.jnatprod.0c00027 MCF7 1

Data from ChEMBL 36 via Core Engine