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Compound Detail

CHEMBL55814

ATHRAQUINONES A
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O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55814
Name ATHRAQUINONES A
Phase Preclinical
Structure Type MOL
InChI Key RGCKGOZRHPZPFP-UHFFFAOYSA-N
11
Targets
17
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
1.87
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H8O4
MW 240.21
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 1.01

Activity Summary

IC50 13 meas. best 5.44
Ki 3 meas. best 6.3
EC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 Ki 6.3 6.3 500.0 1
Apoptosis regulator Bcl-2
CHEMBL4860
 Ki 5.94 5.94 1150.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 Ki 5.79 5.79 1620.0 1
Death-associated protein kinase 1
CHEMBL2558
 IC50 5.44 5.44 3600.0 1
KB
CHEMBL398
 IC50 4.8 4.8 15650.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.52 4.52 30100.0 1
MGC-803
CHEMBL3706566
 IC50 4.41 4.41 39350.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.1967 49500.0 3
KG-1a
CHEMBL4296453
 IC50 4.23 4.225 58610.0 2
KG-1a
CHEMBL4296453
 EC50 4.22 4.22 60200.0 1
ADMET
CHEMBL612558
 IC50 4.21 4.21 62000.0 1
Gag-Pol polyprotein
CHEMBL3638360
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 Ki = 500.0 nM 6.3 Inhibition of recombinant human CYP1B1 expressed in Escherichia coli coexpressin... 28458135
Apoptosis regulator Bcl-2 Ki = 1150.0 nM 5.94 Binding affinity to Bcl-2 after 30 mins by florescence polarization assay 23167494
Induced myeloid leukemia cell differentiation protein Mcl-1 Ki = 1620.0 nM 5.79 Binding affinity to Mcl-1 after 30 mins by florescence polarization assay 23167494
Death-associated protein kinase 1 IC50 = 3600.0 nM 5.44 Inhibition of DAPK1 (1 to 285 residues) (unknown origin) expressed in Escherichi... 36645394
KB IC50 = 15650.0 nM 4.8 Cytotoxicity against human KB cells after 48 hrs by MTT assay 24953029
Amine oxidase [flavin-containing] A IC50 = 30100.0 nM 4.52 Inhibition of recombinant human MAO-A using kynuramine as substrate incubated fo... 28188065
MGC-803 IC50 = 39350.0 nM 4.41 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 24953029
Unchecked IC50 = 49500.0 nM 4.3 Inhibition of lipid peroxidation in Sprague-Dawley rat heart mitochondria assess... 7494143
KG-1a IC50 = 58610.0 nM 4.23 Inhibition of cell proliferation in human KG1a cells assessed as reduction in ce... -
KG-1a EC50 = 60200.0 nM 4.22 Antiproliferative activity against human KG-1a cells assessed as decrease in cel... 36215859
KG-1a IC50 = 60200.0 nM 4.22 Inhibition of cell proliferation in human KG1a cells assessed as reduction in ce... -
ADMET IC50 = 62000.0 nM 4.21 Cytotoxicity against mouse Hepa lclc7 cells 18076142
Unchecked IC50 = 63900.0 nM 4.19 Inhibition of lipid peroxidation in Sprague-Dawley rat heart mitochondria assess... 7494143
Gag-Pol polyprotein IC50 = 79000.0 nM 4.1 Inhibition of HIV1 reverse transcriptase polymerase 29529501
Unchecked IC50 = 79000.0 nM 4.1 Inhibition of HIV-1 RNA-dependent RNA polymerase 36787657

Literature References

PubMed DOI Target Context # Activities
2558164 10.1021/np50065a012 Unchecked 4
2558164 10.1021/np50065a012 Raji 4
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 3
2213033 10.1021/np50069a014 NON-PROTEIN TARGET 3
11459643 10.1016/s0960-894x(01)00318-3 Estrogen receptor 3
7494143 10.1021/np50123a005 Unchecked 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1-6 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A8 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A9 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
35290845 10.1016/j.ejmech.2022.114270 Pyruvate kinase PKLR 2
- 10.1007/s00044-012-0197-5 NON-PROTEIN TARGET 2
18076142 10.1021/np070501z Unchecked 2
28188065 10.1016/j.bmcl.2017.01.085 Amine oxidase [flavin-containing] B 2
15828820 10.1021/jm0492655 Brugia malayi 2
7494143 10.1021/np50123a005 Radical scavenging activity 1
7097296 10.1021/np50020a017 NON-PROTEIN TARGET 1
18076142 10.1021/np070501z ADMET 1
17323938 10.1021/jm061213n Protein arginine N-methyltransferase 1 1
36787657 10.1016/j.ejmech.2023.115196 Unchecked 1

Data from ChEMBL 36 via Core Engine