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Compound Detail

CHEMBL401606

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CC(=O)c1c(O)cc(OC/C=C(\C)CCC=C(C)C)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL401606
Phase Preclinical
Structure Type MOL
InChI Key LBLRLPQWUQITCP-MDWZMJQESA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.37
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H24O4
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.56

Activity Summary

IC50 6 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.54 4.505 29000.0 2
A549
CHEMBL392
 IC50 4.47 4.47 34000.0 1
LoVo
CHEMBL614721
 IC50 4.46 4.46 35000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.4 4.4 40000.0 1
PC-3
CHEMBL390
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 29000.0 nM 4.54 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 34000.0 nM 4.47 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 21696954
A549 IC50 = 34000.0 nM 4.47 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954
LoVo IC50 = 35000.0 nM 4.46 Cytotoxicity against human LoVo 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
PC-3 IC50 = 48000.0 nM 4.32 Cytotoxicity against human PC3 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
18163582 10.1021/np0704349 NON-PROTEIN TARGET 2
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

Data from ChEMBL 36 via Core Engine