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Compound Detail

CHEMBL1096404

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

Basic Information

ChEMBL ID CHEMBL1096404
Phase Preclinical
Structure Type MOL
InChI Key KOQGEXIRPAMZFA-KRWDZBQOSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
3.94
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24O6
MW 384.43
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 2.09

Activity Summary

IC50 14 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.58 6.58 260.0 1
PC-3
CHEMBL390
 IC50 6.38 6.38 420.0 1
HT-29
CHEMBL384
 IC50 6.23 6.23 590.0 1
AU565
CHEMBL1075393
 IC50 6.12 6.12 750.0 1
Vero
CHEMBL391
 IC50 6.1 6.1 790.0 1
HeLa
CHEMBL399
 IC50 6.09 6.09 820.0 1
SK-BR-3
CHEMBL613834
 IC50 6.08 6.08 830.0 1
HepG2
CHEMBL395
 IC50 6.01 6.01 970.0 1
NIH3T3
CHEMBL614822
 IC50 5.33 5.33 4670.0 1
DU-145
CHEMBL613508
 IC50 5.07 5.07 8550.0 1
LNCaP
CHEMBL612518
 IC50 4.94 4.94 11400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.93 4.93 11770.0 1
SAOS-2
CHEMBL614894
 IC50 4.84 4.84 14480.0 1
MCF7
CHEMBL387
 IC50 4.83 4.83 14830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 260.0 nM 6.58 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 20405844
PC-3 IC50 = 420.0 nM 6.38 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 20405844
HT-29 IC50 = 590.0 nM 6.23 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 20405844
AU565 IC50 = 750.0 nM 6.12 Cytotoxicity against human AU565 cells after 48 hrs by MTT assay 20405844
Vero IC50 = 790.0 nM 6.1 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20405844
HeLa IC50 = 820.0 nM 6.09 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 20405844
SK-BR-3 IC50 = 830.0 nM 6.08 Cytotoxicity against human SKBR3 cells after 48 hrs by MTT assay 20405844
HepG2 IC50 = 970.0 nM 6.01 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 20405844
NIH3T3 IC50 = 4670.0 nM 5.33 Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay 20405844
DU-145 IC50 = 8550.0 nM 5.07 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 20405844
LNCaP IC50 = 11400.0 nM 4.94 Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay 20405844
NON-PROTEIN TARGET IC50 = 11770.0 nM 4.93 Cytotoxicity against human Hep3B cells after 48 hrs by MTT assay 20405844
SAOS-2 IC50 = 14480.0 nM 4.84 Cytotoxicity against human Saos2 cells after 48 hrs by MTT assay 20405844
MCF7 IC50 = 14830.0 nM 4.83 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