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Compound Detail

CHEMBL450591

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CCCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450591
Phase Preclinical
Structure Type MOL
InChI Key RXIINIWPQBLXAP-PKNBQFBNSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
4.01
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24O4
MW 292.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.81

Activity Summary

IC50 6 meas. best 5.08
EC50 3 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 EC50 7.22 6.51 60.0 2
Leishmania panamensis
CHEMBL612882
 EC50 6.17 6.17 670.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 4.665 8290.0 2
BeWo
CHEMBL614525
 IC50 4.88 4.88 13120.0 1
HeLa
CHEMBL399
 IC50 4.46 4.46 34940.0 1
SiHa
CHEMBL612542
 IC50 4.34 4.34 45930.0 1
HepG2
CHEMBL395
 IC50 4.26 4.26 54290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 EC50 = 60.0 nM 7.22 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... 18667320
Leishmania panamensis EC50 = 670.0 nM 6.17 Antileishmanial activity against Leishmania panamensis axenic amastigotes 29028533
RAW264.7 EC50 = 1588.0 nM 5.8 Cytotoxicity against mouse RAW264.7 cells assessed as cell survival after 24 hrs... 18667320
NON-PROTEIN TARGET IC50 = 8290.0 nM 5.08 Antitumor activity against human HL60 cells assessed as inhibition of cell growt... 25160837
BeWo IC50 = 13120.0 nM 4.88 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837
HeLa IC50 = 34940.0 nM 4.46 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
SiHa IC50 = 45930.0 nM 4.34 Antitumor activity against human SiHa cells assessed as inhibition of cell growt... 25160837
HepG2 IC50 = 54290.0 nM 4.26 Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... 25160837
NON-PROTEIN TARGET IC50 = 55960.0 nM 4.25 Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr... 25160837

Literature References

PubMed DOI Target Context # Activities
25314129 10.1021/jm500997m Transthyretin 5
18667320 10.1016/j.bmc.2008.07.006 RAW264.7 3
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
18952420 10.1016/j.bmcl.2008.10.046 Human immunodeficiency virus type 1 integrase 1
19628311 10.1016/j.ejmech.2009.06.029 Mus musculus 1
19628311 10.1016/j.ejmech.2009.06.029 No relevant target 1
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1
29028533 10.1016/j.ejmech.2017.09.064 Leishmania panamensis 1

Data from ChEMBL 36 via Core Engine