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Compound Detail

CHEMBL469424

ASTERRIC ACID
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COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469424
Name ASTERRIC ACID
Phase Preclinical
Structure Type MOL
InChI Key XOKVHFNTYHPEHN-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

348.3
MW (Da)
2.69
ALogP
7
HBA
3
HBD
122.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O8
MW 348.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.97

Activity Summary

IC50 10 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.62 5.44 2419.8 2
Unchecked
CHEMBL612545
 IC50 5.59 5.465 2587.0 2
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.13 4.94 7420.0 2
Endothelin-1 receptor
CHEMBL4566
 IC50 5.0 5.0 10000.0 1
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1
CHEMBL3885630
 IC50 4.68 4.68 20687.0 1
Bcl-2-like protein 1
CHEMBL4625
 IC50 4.27 4.27 54218.0 1
Bifunctional protein GlmU
CHEMBL1293297
 IC50 4.08 4.08 82700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 2419.77 nM 5.62 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Unchecked IC50 = 2587.0 nM 5.59 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Unchecked IC50 = 4574.0 nM 5.34 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 5478.0 nM 5.26 PUBCHEM_BIOASSAY: Fluorescence polarization-based biochemical high throughput do... -
SUMO-activating enzyme IC50 = 7420.0 nM 5.13 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Endothelin-1 receptor IC50 = 10000.0 nM 5.0 Displacement of endothelin-1 from ETA receptor in rat A10 cells 11809055
SUMO-activating enzyme IC50 = 17680.0 nM 4.75 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 IC50 = 20687.0 nM 4.68 PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... -
Bcl-2-like protein 1 IC50 = 54218.0 nM 4.27 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of MCL1: fluorescence polarizatio... -
Bifunctional protein GlmU IC50 = 82700.0 nM 4.08 PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl tra... -

Literature References

PubMed DOI Target Context # Activities
29016131 10.1021/acs.jnatprod.6b00878 Human immunodeficiency virus 1 2
16989533 10.1021/np060148h NON-PROTEIN TARGET 1
29016131 10.1021/acs.jnatprod.6b00878 SUP-T1 1
27933892 10.1021/acs.jnatprod.6b00766 K562 1
27933892 10.1021/acs.jnatprod.6b00766 A549 1
27933892 10.1021/acs.jnatprod.6b00766 Jurkat 1
27933892 10.1021/acs.jnatprod.6b00766 HepG2 1
27933892 10.1021/acs.jnatprod.6b00766 MCF7 1
26706176 10.1016/j.bmcl.2015.12.009 Unchecked 1
22360613 10.1021/np200866z MCF7 1
11809055 10.1021/np0102758 Endothelin-1 receptor 1
16989533 10.1021/np060148h NCI-H187 1
16989533 10.1021/np060148h KB 1
16989533 10.1021/np060148h Vero 1
16989533 10.1021/np060148h Mycobacterium tuberculosis 1
11809055 10.1021/np0102758 Caenorhabditis elegans 1
11809055 10.1021/np0102758 Rhizoctonia solani 1
11809055 10.1021/np0102758 Gaeumannomyces tritici 1
11809055 10.1021/np0102758 Escherichia coli 1

Data from ChEMBL 36 via Core Engine