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Compound Detail

CHEMBL1097732

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COc1ccc(O)c2c1C(=O)C=C([C@H](CC=C(C)C)OC(C)=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097732
Phase Preclinical
Structure Type MOL
InChI Key ZRTAPXYXXAPASQ-HNNXBMFYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.99
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O6
MW 344.36
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.28

Activity Summary

IC50 14 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 7.05 7.05 90.0 1
SK-BR-3
CHEMBL613834
 IC50 6.36 6.36 440.0 1
AU565
CHEMBL1075393
 IC50 6.23 6.23 590.0 1
Vero
CHEMBL391
 IC50 6.23 6.23 590.0 1
HT-29
CHEMBL384
 IC50 6.21 6.21 620.0 1
HeLa
CHEMBL399
 IC50 6.18 6.18 660.0 1
NIH3T3
CHEMBL614822
 IC50 6.18 6.18 660.0 1
PC-3
CHEMBL390
 IC50 6.11 6.11 780.0 1
HepG2
CHEMBL395
 IC50 6.06 6.06 870.0 1
DU-145
CHEMBL613508
 IC50 5.13 5.13 7410.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.99 4.99 10190.0 1
LNCaP
CHEMBL612518
 IC50 4.96 4.96 10990.0 1
SAOS-2
CHEMBL614894
 IC50 4.86 4.86 13810.0 1
MCF7
CHEMBL387
 IC50 4.85 4.85 14070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 90.0 nM 7.05 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 20405844
SK-BR-3 IC50 = 440.0 nM 6.36 Cytotoxicity against human SKBR3 cells after 48 hrs by MTT assay 20405844
AU565 IC50 = 590.0 nM 6.23 Cytotoxicity against human AU565 cells after 48 hrs by MTT assay 20405844
Vero IC50 = 590.0 nM 6.23 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20405844
HT-29 IC50 = 620.0 nM 6.21 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 20405844
HeLa IC50 = 660.0 nM 6.18 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 20405844
NIH3T3 IC50 = 660.0 nM 6.18 Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay 20405844
PC-3 IC50 = 780.0 nM 6.11 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 20405844
HepG2 IC50 = 870.0 nM 6.06 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 20405844
DU-145 IC50 = 7410.0 nM 5.13 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 20405844
NON-PROTEIN TARGET IC50 = 10190.0 nM 4.99 Cytotoxicity against human Hep3B cells after 48 hrs by MTT assay 20405844
LNCaP IC50 = 10990.0 nM 4.96 Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay 20405844
SAOS-2 IC50 = 13810.0 nM 4.86 Cytotoxicity against human Saos2 cells after 48 hrs by MTT assay 20405844
MCF7 IC50 = 14070.0 nM 4.85 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 20405844

Literature References

PubMed DOI Target Context # Activities
20405844 10.1021/np900778j HT-29 1
20405844 10.1021/np900778j MDA-MB-231 1
20405844 10.1021/np900778j PC-3 1
20405844 10.1021/np900778j AU565 1
20405844 10.1021/np900778j HepG2 1
20405844 10.1021/np900778j LNCaP 1
20405844 10.1021/np900778j MCF7 1
20405844 10.1021/np900778j HeLa 1
20405844 10.1021/np900778j SK-BR-3 1
20405844 10.1021/np900778j DU-145 1
20405844 10.1021/np900778j SAOS-2 1
20405844 10.1021/np900778j NON-PROTEIN TARGET 1
20405844 10.1021/np900778j Vero 1
20405844 10.1021/np900778j NIH3T3 1

Data from ChEMBL 36 via Core Engine