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Compound Detail

CHEMBL509624

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O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509624
Phase Preclinical
Structure Type MOL
InChI Key RAFHNDRXYHOLSH-SFTVRKLSSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

450.4
MW (Da)
-0.31
ALogP
11
HBA
7
HBD
186.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O11
MW 450.40
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 2.20

Activity Summary

IC50 7 meas. best 6.06
EC50 4 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Synaptojanin-2
CHEMBL4523129
 IC50 6.06 6.06 874.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.14 5.14 7260.0 1
HT-1080
CHEMBL614580
 IC50 5.0 5.0 10000.0 1
Radical scavenging activity
CHEMBL613712
 EC50 4.81 4.81 15600.0 1
H9c2
CHEMBL614576
 EC50 4.42 4.42 38230.0 1
RAW264.7
CHEMBL612557
 IC50 4.38 4.38 41200.0 1
Solute carrier organic anion transporter family member 2B1
CHEMBL1743124
 IC50 4.21 4.21 61500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Synaptojanin-2 IC50 = 874.0 nM 6.06 Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cell... -
Synaptojanin-2 IC50 = 874.0 nM 6.06 Inhibition of C-Myc/DDK-tagged human recombinant SYNJ2 expressed in HEK293T cell... -
Synaptojanin-2 IC50 = 874.0 nM 6.06 Inhibition of recombinant full length C-Myc/DDK-tagged human SYNJ2 expressed in ... -
NON-PROTEIN TARGET EC50 = 7260.0 nM 5.14 Antioxidant activity assessed as ABTS radical scavenging activity 20932762
HT-1080 IC50 = 10000.0 nM 5.0 Anti-ferroptotic activity against Erastin-induced human HT-1080 cells assessed a... 38996382
Radical scavenging activity EC50 = 15600.0 nM 4.81 Antioxidant activity of the compound assessed as DPPH radical scavenging activit... 20932762
H9c2 EC50 = 38230.0 nM 4.42 Cytoprotective activity against doxorubicin-induced cytotoxicity in rat H9c2 cel... 20932762
RAW264.7 IC50 = 41200.0 nM 4.38 Antiinflammatory activity against mouse RAW264.7 cells assessed as Inhibition of... 20121165
Solute carrier organic anion transporter family member 2B1 IC50 = 61500.0 nM 4.21 Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition... 37252098
Solute carrier organic anion transporter family member 2B1 IC50 = 61659.5 nM 4.21 Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition... 37252098

Literature References

PubMed DOI Target Context # Activities
37252098 10.1039/d3md00078h Solute carrier organic anion transporter family member 2B1 4
20121165 10.1021/np9004294 RAW264.7 2
20932762 10.1016/j.bmcl.2010.09.086 NON-PROTEIN TARGET 2
12932124 10.1021/np030127c NON-PROTEIN TARGET 1
15679328 10.1021/np0497907 Hepatocyte 1
20121165 10.1021/np9004294 Radical scavenging activity 1
20932762 10.1016/j.bmcl.2010.09.086 Radical scavenging activity 1
20932762 10.1016/j.bmcl.2010.09.086 H9c2 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
34106718 10.1021/acs.jnatprod.1c00337 Mus musculus 1
38996382 10.1021/acs.jmedchem.4c00211 HT-1080 1

Data from ChEMBL 36 via Core Engine