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Compound Detail

CHEMBL234338

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O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL234338
Phase Preclinical
Structure Type MOL
InChI Key SPZXXUUDYMHBSG-UHFFFAOYSA-N
7
Targets
13
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
1.99
ALogP
7
HBA
5
HBD
131.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H10O7
MW 302.24
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.39

Activity Summary

IC50 8 meas. best 6.47
EC50 3 meas. best 4.36
Ki 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.47 4.9425 340.9 4
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 Ki 5.89 5.89 1290.0 2
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3
CHEMBL2331053
 IC50 5.53 5.53 2970.0 2
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2
CHEMBL2331064
 IC50 5.22 5.22 6000.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 4.73 4.73 18751.0 1
Alkaline phosphatase, tissue-nonspecific isozyme
CHEMBL5979
 EC50 4.36 4.36 43400.0 1
Alkaline phosphatase, germ cell type
CHEMBL3402
 EC50 4.22 4.22 59600.0 1
Intestinal-type alkaline phosphatase
CHEMBL5573
 EC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 340.9 nM 6.47 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 Ki = 1290.0 nM 5.89 Competitive inhibition of PFKFB3 (unknown origin) using fructose 6-phosphate as ... 24398380
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 Ki = 1290.0 nM 5.89 Binding affinity to PFKFB3 (unknown origin) 32679452
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 2970.0 nM 5.53 Inhibition of PFKFB3 (unknown origin) 24398380
6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 IC50 = 2970.0 nM 5.53 Inhibition of PFKFB3 (unknown origin) 32679452
Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 IC50 = 6000.0 nM 5.22 Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase act... 33724834
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 18751.0 nM 4.73 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
Unchecked IC50 = 35610.0 nM 4.45 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 35610.0 nM 4.45 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 40163.0 nM 4.4 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Alkaline phosphatase, tissue-nonspecific isozyme EC50 = 43400.0 nM 4.36 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Alkaline phosphatase, germ cell type EC50 = 59600.0 nM 4.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -
Intestinal-type alkaline phosphatase EC50 = 81000.0 nM 4.09 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intesti... -

Literature References

PubMed DOI Target Context # Activities
33724834 10.1021/acs.jmedchem.0c01944 Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 3
32679452 10.1016/j.ejmech.2020.112612 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 3
24398380 10.1016/j.bmc.2013.12.041 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 2
17287127 10.1016/j.bmc.2007.01.035 Tyrosinase 1
24035092 10.1016/j.bmcl.2013.08.079 Receptor-type tyrosine-protein phosphatase beta 1
- 10.6019/CHEMBL4296182 Escherichia coli 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Candida albicans 1
32679452 10.1016/j.ejmech.2020.112612 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 1 1
32679452 10.1016/j.ejmech.2020.112612 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 2 1
32679452 10.1016/j.ejmech.2020.112612 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 4 1

Data from ChEMBL 36 via Core Engine