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Compound Detail

CHEMBL4204646

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CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4204646
Phase Preclinical
Structure Type MOL
InChI Key BBXLBXXGVPGHCY-QRSVIKITSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

578.8
MW (Da)
9.61
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H50O6
MW 578.79
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness 0.61

Activity Summary

IC50 3 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 7.7 7.7 20.0 1
KB 3-1
CHEMBL614590
 IC50 7.7 7.7 20.0 1
HEK293
CHEMBL614818
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB 3-1 IC50 = 20.0 nM 7.7 Cytotoxicity against human KB3-1 cells after 68 hrs by MTT assay 32243160
NCI-H460 IC50 = 20.0 nM 7.7 Cytotoxicity against human NCI-H460 cells after 68 hrs by MTT assay 32243160
HEK293 IC50 = 20.0 nM 7.7 Cytotoxicity against HEK293 cells after 68 hrs by MTT assay 32243160

Literature References

PubMed DOI Target Context # Activities
30230828 10.1021/acs.jnatprod.7b01062 Unchecked 3
30230828 10.1021/acs.jnatprod.7b01062 MCF7 2
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