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Compound Detail

CHEMBL1242272

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

Basic Information

ChEMBL ID CHEMBL1242272
Phase Preclinical
Structure Type MOL
InChI Key JHVPZGYOSAURDM-VZRGJMDUSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
6.10
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H32O4
MW 372.51
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.39

Activity Summary

IC50 10 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.75 4.615 18000.0 2
A549
CHEMBL392
 IC50 4.58 4.54 26000.0 2
HT-29
CHEMBL384
 IC50 4.54 4.54 29000.0 1
HeLa
CHEMBL399
 IC50 4.51 4.51 31000.0 1
HL-60
CHEMBL383
 IC50 4.5 4.5 32000.0 1
LoVo
CHEMBL614721
 IC50 4.5 4.5 32000.0 1
SK-MEL-28
CHEMBL614919
 IC50 4.48 4.48 33000.0 1
PC-3
CHEMBL390
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 18000.0 nM 4.75 Cytotoxicity against human OE21 cells after 72 hrs by MTT assay 21696954
A549 IC50 = 26000.0 nM 4.58 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 21696954
HT-29 IC50 = 29000.0 nM 4.54 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 20619940
HeLa IC50 = 31000.0 nM 4.51 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 20619940
A549 IC50 = 32000.0 nM 4.5 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 20619940
HL-60 IC50 = 32000.0 nM 4.5 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 20619940
LoVo IC50 = 32000.0 nM 4.5 Cytotoxicity against human LoVo cells after 72 hrs by MTT assay 21696954
NON-PROTEIN TARGET IC50 = 33000.0 nM 4.48 Cytotoxicity against human U373 cells after 72 hrs by MTT assay 21696954
SK-MEL-28 IC50 = 33000.0 nM 4.48 Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay 21696954
PC-3 IC50 = 38000.0 nM 4.42 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
20619940 10.1016/j.ejmech.2010.06.025 HeLa 1
20619940 10.1016/j.ejmech.2010.06.025 A549 1
20619940 10.1016/j.ejmech.2010.06.025 HT-29 1
20619940 10.1016/j.ejmech.2010.06.025 HL-60 1
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