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Compound Detail

CHEMBL115145

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O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115145
Phase Preclinical
Structure Type MOL
InChI Key JWQFKVGACKJIAV-UHFFFAOYSA-N
12
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.2
MW (Da)
2.08
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H12O6
MW 288.25
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.13

Activity Summary

IC50 22 meas. best 5.85
Ki 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNMT3A2/3L complex
CHEMBL3137291
 IC50 5.85 5.85 1400.0 1
Genome polyprotein
CHEMBL3308998
 IC50 5.82 5.34 1520.0 5
Lethal factor
CHEMBL4372
 Ki 5.62 5.465 2400.0 2
Lethal factor
CHEMBL4372
 IC50 5.54 5.525 2900.0 2
HTH-type transcriptional regulator MgrA
CHEMBL2331056
 IC50 5.1 5.1 8000.0 1
DNA (cytosine-5)-methyltransferase 3B
CHEMBL6095
 IC50 4.77 4.77 17000.0 1
Matrix metalloproteinase-9
CHEMBL321
 IC50 4.36 4.36 43400.0 1
DNMT3B-DNMT3L complex
CHEMBL3885560
 IC50 4.35 4.35 45000.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.33 4.185 47000.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.29 4.1975 51800.0 4
Vaccinia virus
CHEMBL613493
 IC50 4.29 4.29 51000.0 1
Plasma kallikrein
CHEMBL2000
 IC50 4.17 4.17 67900.0 1
Cathepsin B
CHEMBL4072
 IC50 4.04 4.04 90200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNMT3A2/3L complex IC50 = 1400.0 nM 5.85 Inhibition of DNMT3A/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycyt... 30704813
Genome polyprotein IC50 = 1520.0 nM 5.82 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site 20108931
Lethal factor Ki = 2400.0 nM 5.62 Binding affinity to Anthrax lethal factor 16913712
Lethal factor IC50 = 2900.0 nM 5.54 Inhibition of Anthrax lethal factor activity by HPLC assay 16913712
Lethal factor IC50 = 3100.0 nM 5.51 Inhibition of Anthrax lethal factor activity by microplate assay 16913712
Genome polyprotein IC50 = 3160.0 nM 5.5 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase at 8 nM enzyme conce... 20108931
Lethal factor Ki = 4900.0 nM 5.31 Binding affinity to Anthrax lethal factor-substrate complex 16913712
Genome polyprotein IC50 = 6220.0 nM 5.21 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase by spin-down assay 20108931
Genome polyprotein IC50 = 7140.0 nM 5.15 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase at 80 nM enzyme conc... 20108931
HTH-type transcriptional regulator MgrA IC50 = 8000.0 nM 5.1 Inhibition of Staphylococcus aureus Newman His6-tagged MgrA expressed in Escheri... 23294220
Genome polyprotein IC50 = 9460.0 nM 5.02 Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % ... 20108931
DNA (cytosine-5)-methyltransferase 3B IC50 = 17000.0 nM 4.77 Inhibition of human recombinant DNMT3B expressed in baculovirus-insect cell syst... 20006515
Matrix metalloproteinase-9 IC50 = 43400.0 nM 4.36 Inhibition of human MMP9 16913712
DNMT3B-DNMT3L complex IC50 = 45000.0 nM 4.35 Inhibition of DNMT3B/3L (unknown origin) using poly(2'-deoxyinosinic-2'-deoxycyt... 30704813
DNA (cytosine-5)-methyltransferase 1 IC50 = 47000.0 nM 4.33 Inhibition of DNMT1 (unknown origin) using biotinylated substrate using [3H]-SAM... 30704813
Human immunodeficiency virus type 1 integrase IC50 = 51800.0 nM 4.29 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Vaccinia virus IC50 = 51000.0 nM 4.29 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105
Human immunodeficiency virus type 1 integrase IC50 = 57800.0 nM 4.24 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 60400.0 nM 4.22 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Plasma kallikrein IC50 = 67900.0 nM 4.17 Inhibition of human plasma kallikrein 16913712

Literature References

PubMed DOI Target Context # Activities
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 6
30704813 10.1016/j.bmcl.2019.01.022 DNMT3A2/3L complex 5
20108931 10.1021/jm900776m Genome polyprotein 5
16913712 10.1021/jm0605132 Lethal factor 4
20006515 10.1016/j.bmc.2009.11.050 DNA (cytosine-5)-methyltransferase 3B 2
20006515 10.1016/j.bmc.2009.11.050 DNA (cytosine-5)-methyltransferase 1 2
1704066 10.1021/jm00105a053 Human immunodeficiency virus 1 2
16913712 10.1021/jm0605132 Plasma kallikrein 1
30704813 10.1016/j.bmcl.2019.01.022 DNA 1
20108931 10.1021/jm900776m A549 1
20108931 10.1021/jm900776m dengue virus type 2 1
18808105 10.1021/jm800366g ADMET 1
18808105 10.1021/jm800366g Vaccinia virus 1
17368023 10.1016/j.bmcl.2007.02.069 Tyrosine-protein phosphatase non-receptor type 1 1
16913712 10.1021/jm0605132 Cathepsin B 1
16913712 10.1021/jm0605132 Aminopeptidase N 1
16913712 10.1021/jm0605132 Chymotrypsinogen B 1
16913712 10.1021/jm0605132 Neutrophil elastase 1
16913712 10.1021/jm0605132 Matrix metalloproteinase-9 1
1704066 10.1021/jm00105a053 MT4 1

Data from ChEMBL 36 via Core Engine