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Compound Detail

CHEMBL262630

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C=C[C@@](C)(/C=C/c1ccc(OC)cc1)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262630
Phase Preclinical
Structure Type MOL
InChI Key JQPZJZUJFGLNKH-OCKXMSAZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
5.65
ALogP
1
HBA
0
HBD
9.2
PSA (Ų)
0.58
QED
1
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 C19H26O
MW 270.42
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.45

Activity Summary

IC50 3 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.24 5.24 5700.0 1
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha
CHEMBL2221345
 IC50 5.06 5.06 8700.0 1
AGS
CHEMBL613860
 IC50 4.25 4.25 55800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of TNF-alpha-induced NF-kappaB activation in human HeLa cells 18359631
Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 = 8700.0 nM 5.06 Inhibition of hypoxia-induced HIF1 activation in human AGS cells by reporter gen... 18359631
AGS IC50 = 55800.0 nM 4.25 Cytotoxicity against human AGS cells by MTT assay 18359631

Literature References

PubMed DOI Target Context # Activities
18063371 10.1016/j.bmc.2007.11.054 NON-PROTEIN TARGET 12
18063371 10.1016/j.bmc.2007.11.054 ADMET 6
20427099 10.1016/j.ejmech.2010.03.049 Streptococcus mutans 5
26922230 10.1016/j.ejmech.2016.02.034 NON-PROTEIN TARGET 2
22245048 10.1016/j.ejmech.2011.12.018 HEp-2 2
22245048 10.1016/j.ejmech.2011.12.018 PC-3 2
22245048 10.1016/j.ejmech.2011.12.018 A549 2
22245048 10.1016/j.ejmech.2011.12.018 MCF7 2
22245048 10.1016/j.ejmech.2011.12.018 THP-1 2
22245048 10.1016/j.ejmech.2011.12.018 HeLa 2
22245048 10.1016/j.ejmech.2011.12.018 IMR-32 2
22245048 10.1016/j.ejmech.2011.12.018 OVCAR-5 2
20427099 10.1016/j.ejmech.2010.03.049 Porphyromonas gingivalis 2
20427099 10.1016/j.ejmech.2010.03.049 Prevotella intermedia 2
20427099 10.1016/j.ejmech.2010.03.049 Fusobacterium nucleatum 2
20427099 10.1016/j.ejmech.2010.03.049 Streptococcus sanguinis 2
20427099 10.1016/j.ejmech.2010.03.049 Actinomyces viscosus 2
26922230 10.1016/j.ejmech.2016.02.034 HEK293 1
18359631 10.1016/j.bmcl.2008.03.028 Unchecked 1
18359631 10.1016/j.bmcl.2008.03.028 AGS 1

Data from ChEMBL 36 via Core Engine