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Compound Detail

CHEMBL1800228

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CC(C)=CCC/C(C)=C/COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800228
Phase Preclinical
Structure Type MOL
InChI Key JVTPNJZXKNTJEF-OVCLIPMQSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.25
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.55
QED
1
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 C25H26O5
MW 406.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.50

Activity Summary

IC50 6 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LoVo
CHEMBL614721
 IC50 4.85 4.85 14000.0 1
HepG2
CHEMBL395
 IC50 4.82 4.82 15000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.75 18000.0 1
PC-3
CHEMBL390
 IC50 4.52 4.52 30000.0 1
A549
CHEMBL392
 IC50 4.5 4.5 32000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LoVo IC50 = 14000.0 nM 4.85 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 21696954
HepG2 IC50 = 15000.0 nM 4.82 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 30684866
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954
PC-3 IC50 = 30000.0 nM 4.52 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 21696954
A549 IC50 = 32000.0 nM 4.5 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954
SK-MEL-28 IC50 = 40000.0 nM 4.4 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 21696954

Literature References

PubMed DOI Target Context # Activities
21696954 10.1016/j.bmcl.2011.05.089 NON-PROTEIN TARGET 4
21696954 10.1016/j.bmcl.2011.05.089 A549 1
21696954 10.1016/j.bmcl.2011.05.089 PC-3 1
21696954 10.1016/j.bmcl.2011.05.089 SK-MEL-28 1
21696954 10.1016/j.bmcl.2011.05.089 LoVo 1
30684866 10.1016/j.ejmech.2019.01.028 HepG2 1
26950610 10.1021/acs.jnatprod.5b00673 HT-29 1
26950610 10.1021/acs.jnatprod.5b00673 PC-3 1

Data from ChEMBL 36 via Core Engine