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Compound Detail

CHEMBL1173683

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O=S(=O)([O-])Oc1ccc(/C=C/c2cc(O)cc(OS(=O)(=O)[O-])c2)cc1.[K+].[K+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1173683
Phase Preclinical
Structure Type MOL
InChI Key CWXVKRMXZMLEDB-SEPHDYHBSA-L
Parent Compound CHEMBL1208632
Active Moiety CHEMBL1208632

Known Names

Resveratrol Dipotassium3,4,-Sulfate
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
1
Known Names

Molecular Properties

388.4
MW (Da)
1.93
ALogP
7
HBA
3
HBD
147.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10K2O9S2
MW 464.56
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.63

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.58 4.58 26000.0 1
HT-29
CHEMBL384
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 26000.0 nM 4.58 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 32485531
HT-29 IC50 = 56000.0 nM 4.25 Anticancer activity against human HT-29 cells assessed as cell growth inhibition... 32485531

Literature References

PubMed DOI Target Context # Activities
20527891 10.1021/jm100274c RAW264.7 2
20527891 10.1021/jm100274c Nitric oxide synthase, inducible 2
20527891 10.1021/jm100274c Prostaglandin G/H synthase 2 1
20527891 10.1021/jm100274c Prostaglandin G/H synthase 1 1
20527891 10.1021/jm100274c Unchecked 1
20527891 10.1021/jm100274c HEK293 1
20527891 10.1021/jm100274c No relevant target 1
20527891 10.1021/jm100274c NAD(P)H dehydrogenase [quinone] 1 1
20527891 10.1021/jm100274c MCF7 1
20527891 10.1021/jm100274c KB 1
20527891 10.1021/jm100274c Aromatase 1
20527891 10.1021/jm100274c NON-PROTEIN TARGET 1
32485531 10.1016/j.ejmech.2020.112356 HT-29 1
32485531 10.1016/j.ejmech.2020.112356 MCF7 1
32485531 10.1016/j.ejmech.2020.112356 HEK293 1

Data from ChEMBL 36 via Core Engine