Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL522983

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522983
Phase Preclinical
Structure Type MOL
InChI Key DCYOADKBABEMIQ-OWMUPTOHSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
0.19
ALogP
12
HBA
8
HBD
210.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20O12
MW 464.38
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 2.19

Activity Summary

IC50 13 meas. best 5.79
EC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.79 5.54 1642.0 3
No relevant target
CHEMBL2362975
 IC50 5.7 5.2 2000.0 2
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 EC50 5.21 5.21 6200.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.85 4.85 14047.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.8 4.8 15805.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.51 4.51 30965.0 1
Solute carrier organic anion transporter family member 2B1
CHEMBL1743124
 IC50 4.34 4.335 45708.8 2
RNA-editing ligase 1, mitochondrial
CHEMBL4105928
 IC50 4.29 4.29 51381.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1642.0 nM 5.79 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of biotinylated 5-(4-((Z)-3-Carboxy-3-hydroxyacryloyl)-4-(4-chloroben... 32883638
No relevant target IC50 = 2000.0 nM 5.7 Antioxidant activity assessed as DPPH radical scavenging activity measured after... 29300477
Nicotinamide phosphoribosyltransferase EC50 = 6200.0 nM 5.21 Activation of recombinant NAMPT (unknown origin) expressed in Escherichia coli b... 38244254
Unchecked IC50 = 8246.0 nM 5.08 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Zinc finger protein mex-5 EC50 = 14047.0 nM 4.85 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
RNA-binding protein pos-1 EC50 = 15805.0 nM 4.8 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
No relevant target IC50 = 19800.0 nM 4.7 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 28006914
Mannose-6-phosphate isomerase IC50 = 30965.0 nM 4.51 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Solute carrier organic anion transporter family member 2B1 IC50 = 45708.82 nM 4.34 Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition... 37252098
Solute carrier organic anion transporter family member 2B1 IC50 = 46200.0 nM 4.33 Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition... 37252098
RNA-editing ligase 1, mitochondrial IC50 = 51381.0 nM 4.29 PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a... -

Literature References

PubMed DOI Target Context # Activities
31427220 10.1016/j.bmcl.2019.07.048 Nakaseomyces glabratus 6
27623545 10.1016/j.bmcl.2016.08.094 NON-PROTEIN TARGET 5
31427220 10.1016/j.bmcl.2019.07.048 Candida albicans 4
37252098 10.1039/d3md00078h Solute carrier organic anion transporter family member 2B1 4
28520428 10.1021/acs.jnatprod.6b00703 Bacillus cereus 2
28520428 10.1021/acs.jnatprod.6b00703 Plasma 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29300477 10.1021/acs.jnatprod.7b00564 Tyrosinase 2
28006914 10.1021/acs.jnatprod.6b00720 Unchecked 1
28520428 10.1021/acs.jnatprod.6b00703 Unchecked 1
28988761 10.1016/j.bmcl.2017.09.051 Amyloid-beta precursor protein 1
29300477 10.1021/acs.jnatprod.7b00564 No relevant target 1
28006914 10.1021/acs.jnatprod.6b00720 Mushroom tyrosinase 1
38244254 10.1016/j.bmc.2024.117595 Nicotinamide phosphoribosyltransferase 1
28006914 10.1021/acs.jnatprod.6b00720 No relevant target 1
26922036 10.1016/j.bmc.2016.02.018 Unchecked 1
24035092 10.1016/j.bmcl.2013.08.079 Receptor-type tyrosine-protein phosphatase beta 1
22014548 10.1016/j.bmcl.2011.09.094 dTDP-4-dehydrorhamnose reductase 1
469554 10.1021/np50001a002 CA-755 1
469554 10.1021/np50001a002 CCRF S-180 1

Data from ChEMBL 36 via Core Engine