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Compound Detail

CHEMBL1099068

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COc1ccc(O)c2c1C(=O)C=C(CCC=C(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1099068
Phase Preclinical
Structure Type MOL
InChI Key DOQSBOUHOPLRMV-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 2.34

Activity Summary

IC50 14 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AU565
CHEMBL1075393
 IC50 6.06 6.06 880.0 1
HeLa
CHEMBL399
 IC50 6.04 6.04 910.0 1
Vero
CHEMBL391
 IC50 6.01 6.01 980.0 1
MDA-MB-231
CHEMBL400
 IC50 5.92 5.92 1190.0 1
SK-BR-3
CHEMBL613834
 IC50 5.66 5.66 2200.0 1
HT-29
CHEMBL384
 IC50 5.29 5.29 5090.0 1
NIH3T3
CHEMBL614822
 IC50 5.29 5.29 5180.0 1
PC-3
CHEMBL390
 IC50 5.17 5.17 6810.0 1
HepG2
CHEMBL395
 IC50 5.12 5.12 7640.0 1
DU-145
CHEMBL613508
 IC50 5.06 5.06 8710.0 1
LNCaP
CHEMBL612518
 IC50 4.96 4.96 10920.0 1
MCF7
CHEMBL387
 IC50 4.8 4.8 15960.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.8 4.8 15770.0 1
SAOS-2
CHEMBL614894
 IC50 4.69 4.69 20410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AU565 IC50 = 880.0 nM 6.06 Cytotoxicity against human AU565 cells after 48 hrs by MTT assay 20405844
HeLa IC50 = 910.0 nM 6.04 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 20405844
Vero IC50 = 980.0 nM 6.01 Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay 20405844
MDA-MB-231 IC50 = 1190.0 nM 5.92 Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay 20405844
SK-BR-3 IC50 = 2200.0 nM 5.66 Cytotoxicity against human SKBR3 cells after 48 hrs by MTT assay 20405844
HT-29 IC50 = 5090.0 nM 5.29 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 20405844
NIH3T3 IC50 = 5180.0 nM 5.29 Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay 20405844
PC-3 IC50 = 6810.0 nM 5.17 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 20405844
HepG2 IC50 = 7640.0 nM 5.12 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 20405844
DU-145 IC50 = 8710.0 nM 5.06 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 20405844
LNCaP IC50 = 10920.0 nM 4.96 Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay 20405844
MCF7 IC50 = 15960.0 nM 4.8 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 20405844
NON-PROTEIN TARGET IC50 = 15770.0 nM 4.8 Cytotoxicity against human Hep3B cells after 48 hrs by MTT assay 20405844
SAOS-2 IC50 = 20410.0 nM 4.69 Cytotoxicity against human Saos2 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