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Compound Detail

CHEMBL177126

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O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177126
Phase Preclinical
Structure Type MOL
InChI Key UFCLZKMFXSILNL-RVXRWRFUSA-N
7
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

516.5
MW (Da)
1.03
ALogP
11
HBA
7
HBD
211.3
PSA (Ų)
0.16
QED
3
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 C25H24O12
MW 516.46
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 1.64

Activity Summary

IC50 20 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 IC50 7.0 7.0 100.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.6 6.2175 250.0 8
Human immunodeficiency virus type 2 integrase
CHEMBL3463
 IC50 6.3 6.3 500.0 2
Aldo-keto reductase family 1 member B1
CHEMBL2622
 IC50 5.64 5.64 2300.0 1
No relevant target
CHEMBL2362975
 IC50 5.19 5.19 6400.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.23 4.23 59400.0 1
Dihydroorotate dehydrogenase (fumarate)
CHEMBL4295843
 IC50 4.13 4.115 73200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein IC50 = 100.0 nM 7.0 Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavi... 22921742
Human immunodeficiency virus type 1 integrase IC50 = 250.0 nM 6.6 Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing 10841789
Human immunodeficiency virus type 1 integrase IC50 = 460.0 nM 6.34 Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer 10841789
Human immunodeficiency virus type 2 integrase IC50 = 500.0 nM 6.3 Inhibitory concentration of compound against 3'-processing of HIV-2 integrase 9083483
Human immunodeficiency virus type 2 integrase IC50 = 500.0 nM 6.3 Inhibitory concentration of compound against strand transfer of HIV-2 integrase 9083483
Human immunodeficiency virus type 1 integrase IC50 = 540.0 nM 6.27 Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer 10841789
Human immunodeficiency virus type 1 integrase IC50 = 600.0 nM 6.22 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 700.0 nM 6.16 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 700.0 nM 6.16 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 790.0 nM 6.1 Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing 10841789
Human immunodeficiency virus type 1 integrase IC50 = 1300.0 nM 5.89 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Aldo-keto reductase family 1 member B1 IC50 = 2300.0 nM 5.64 Inhibition of Sprague-Dawley rat lens aldose reductase 22264115
No relevant target IC50 = 6400.0 nM 5.19 Inhibition of advanced glycation end-products formation after 14 days by spectro... 22264115
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 59400.0 nM 4.23 Inhibition of PTP1B (unknown origin) 29525218
Dihydroorotate dehydrogenase (fumarate) IC50 = 73200.0 nM 4.13 Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... 30145372
Dihydroorotate dehydrogenase (fumarate) IC50 = 79432.82 nM 4.1 Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expresse... 30145372

Literature References

PubMed DOI Target Context # Activities
2822857 10.1021/np50051a009 Unchecked 10
22921742 10.1016/j.bmc.2012.08.001 Amyloid-beta precursor protein 7
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 6
10841789 10.1021/jm990322h Human immunodeficiency virus type 1 integrase 4
30145372 10.1016/j.ejmech.2018.08.033 Dihydroorotate dehydrogenase (fumarate) 3
9083483 10.1021/jm960759e Human immunodeficiency virus type 2 integrase 2
18029179 10.1016/j.bmcl.2007.10.046 Hepatitis B virus 2
7623043 10.1021/np50119a001 Monocyte 2
29525218 10.1016/j.bmcl.2018.02.052 Tyrosine-protein phosphatase non-receptor type 1 2
16643034 10.1021/np050447r NON-PROTEIN TARGET 2
36152388 10.1016/j.ejmech.2022.114745 No relevant target 1
25981689 10.1016/j.bmcl.2015.04.091 Escherichia coli 1
25981689 10.1016/j.bmcl.2015.04.091 Staphylococcus aureus 1
25442304 10.1016/j.bmcl.2014.09.087 C6 1
25442304 10.1016/j.bmcl.2014.09.087 U-251 1
22264115 10.1021/np200646e Aldo-keto reductase family 1 member B1 1
22264115 10.1021/np200646e No relevant target 1
16643034 10.1021/np050447r Human immunodeficiency virus type 1 integrase 1
16643034 10.1021/np050447r Radical scavenging activity 1
7623043 10.1021/np50119a001 ADMET 1

Data from ChEMBL 36 via Core Engine