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Compound Detail

CHEMBL366356

DIGALLIC ACID
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O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366356
Name DIGALLIC ACID
Phase Preclinical
Structure Type MOL
InChI Key COVFEVWNJUOYRL-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

322.2
MW (Da)
1.13
ALogP
8
HBA
6
HBD
164.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H10O9
MW 322.23
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.74

Activity Summary

IC50 8 meas. best 6.22
Ki 3 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase beta
CHEMBL2392
 Ki 6.41 6.41 390.0 1
Unchecked
CHEMBL612545
 Ki 6.24 6.24 580.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.22 6.0317 600.0 6
DNA polymerase alpha catalytic subunit
CHEMBL1828
 Ki 6.08 6.08 830.0 1
Human immunodeficiency virus type 2 integrase
CHEMBL3463
 IC50 5.6 5.6 2500.0 1
Anthrax toxin receptor 2
CHEMBL4296326
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase beta Ki = 390.0 nM 6.41 Inhibition of DNA polymerase beta from human KB3 cells 1705574
Unchecked Ki = 580.0 nM 6.24 Inhibition of HIV reverse transcriptase expressed in Escherichia coli by Dixon p... 1705574
Human immunodeficiency virus type 1 integrase IC50 = 600.0 nM 6.22 Inhibitory activity against HIV-1 integrase 15006380
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 = 600.0 nM 6.22 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
DNA polymerase alpha catalytic subunit Ki = 830.0 nM 6.08 Inhibition of DNA polymerase alpha from human KB3 cells 1705574
Human immunodeficiency virus type 1 integrase IC50 = 900.0 nM 6.05 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 1500.0 nM 5.82 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 2200.0 nM 5.66 Inhibitory concentration of compound against strand transfer of HIV-1 integrase 9083483
Human immunodeficiency virus type 2 integrase IC50 = 2500.0 nM 5.6 Inhibitory concentration of compound against 3'-processing of HIV-2 integrase 9083483
Anthrax toxin receptor 2 IC50 = 50000.0 nM 4.3 Inhibition of CMG2 (40 to 217) C175A and R40C double mutant (unknown origin) int... 23394144

Literature References

PubMed DOI Target Context # Activities
1705574 10.1021/np50071a015 Unchecked 8
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 7
1705574 10.1021/np50071a015 DNA polymerase alpha catalytic subunit 4
1705574 10.1021/np50071a015 DNA polymerase beta 3
15006380 10.1016/j.bmcl.2004.01.027 Human immunodeficiency virus type 1 integrase 1
9083483 10.1021/jm960759e Human immunodeficiency virus type 2 integrase 1
1705574 10.1021/np50071a015 DNA nucleotidylexotransferase 1
1705574 10.1021/np50071a015 DNA polymerase I 1
23394144 10.1021/jm301558t Anthrax toxin receptor 2 1

Data from ChEMBL 36 via Core Engine