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Compound Detail

CHEMBL1097731

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COc1ccc(O)c2c1C(=O)C(CCC=C(C)C)=CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097731
Phase Preclinical
Structure Type MOL
InChI Key OVTNFJRJFLMYCD-UHFFFAOYSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
3.45
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H18O4
MW 286.33
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.37

Activity Summary

IC50 14 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.29 5.29 5110.0 1
HT-29
CHEMBL384
 IC50 5.22 5.22 5980.0 1
HeLa
CHEMBL399
 IC50 5.2 5.2 6380.0 1
Vero
CHEMBL391
 IC50 5.19 5.19 6390.0 1
SK-BR-3
CHEMBL613834
 IC50 5.19 5.19 6520.0 1
NIH3T3
CHEMBL614822
 IC50 5.18 5.18 6570.0 1
AU565
CHEMBL1075393
 IC50 5.15 5.15 7080.0 1
PC-3
CHEMBL390
 IC50 5.13 5.13 7480.0 1
HepG2
CHEMBL395
 IC50 5.09 5.09 8050.0 1
LNCaP
CHEMBL612518
 IC50 4.96 4.96 11080.0 1
MCF7
CHEMBL387
 IC50 4.92 4.92 11890.0 1
DU-145
CHEMBL613508
 IC50 4.92 4.92 12050.0 1
SAOS-2
CHEMBL614894
 IC50 4.9 4.9 12510.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.61 4.61 24490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 5110.0 nM 5.29 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 20405844
HT-29 IC50 = 5980.0 nM 5.22 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 20405844
HeLa IC50 = 6380.0 nM 5.2 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 20405844
SK-BR-3 IC50 = 6520.0 nM 5.19 Cytotoxicity against human SKBR3 cells after 48 hrs by MTT assay 20405844
Vero IC50 = 6390.0 nM 5.19 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20405844
NIH3T3 IC50 = 6570.0 nM 5.18 Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay 20405844
AU565 IC50 = 7080.0 nM 5.15 Cytotoxicity against human AU565 cells after 48 hrs by MTT assay 20405844
PC-3 IC50 = 7480.0 nM 5.13 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 20405844
HepG2 IC50 = 8050.0 nM 5.09 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 20405844
LNCaP IC50 = 11080.0 nM 4.96 Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay 20405844
MCF7 IC50 = 11890.0 nM 4.92 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 20405844
DU-145 IC50 = 12050.0 nM 4.92 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 20405844
SAOS-2 IC50 = 12510.0 nM 4.9 Cytotoxicity against human Saos2 cells after 48 hrs by MTT assay 20405844
NON-PROTEIN TARGET IC50 = 24490.0 nM 4.61 Cytotoxicity against human Hep3B 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