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Compound Detail

CHEMBL1601846

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O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1601846
Phase Preclinical
Structure Type MOL
InChI Key VYKVZHXHVUVABA-UHFFFAOYSA-N

Known Names

NSC-107022
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
1
Known Names

Molecular Properties

278.2
MW (Da)
0.72
ALogP
8
HBA
4
HBD
141.3
PSA (Ų)
0.35
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H6O8
MW 278.17
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 1.49

Activity Summary

IC50 6 meas. best 6.61
EC50 1 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.61 6.53 243.8 2
DNA repair nuclease/redox regulator APEX1
CHEMBL5619
 IC50 6.4 6.4 400.0 1
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
CHEMBL2331064
 IC50 5.75 5.665 1800.0 2
Troponin, cardiac muscle
CHEMBL2095202
 IC50 5.5 5.5 3191.0 1
Endoribonuclease toxin MazF
CHEMBL1795096
 EC50 4.09 4.09 80500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 243.78 nM 6.61 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Unchecked IC50 = 353.89 nM 6.45 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
DNA repair nuclease/redox regulator APEX1 IC50 = 400.0 nM 6.4 Inhibition of human APE1 using a 5'-TAMRA labelled THF abasic site double-strand... 28161249
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 IC50 = 1800.0 nM 5.75 Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase act... 33724834
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 IC50 = 2600.0 nM 5.58 Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase act... 33724834
Troponin, cardiac muscle IC50 = 3191.0 nM 5.5 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Endoribonuclease toxin MazF EC50 = 80500.0 nM 4.09 PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activ... -

Literature References

PubMed DOI Target Context # Activities
27311892 10.1016/j.bmcl.2016.04.075 Proteasome Macropain subunit MB1 5
33724834 10.1021/acs.jmedchem.0c01944 Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 3
22014548 10.1016/j.bmcl.2011.09.094 dTDP-4-dehydrorhamnose reductase 1
24035092 10.1016/j.bmcl.2013.08.079 Receptor-type tyrosine-protein phosphatase beta 1
28161249 10.1016/j.bmc.2017.01.028 DNA repair nuclease/redox regulator APEX1 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine