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Compound Detail

CHEMBL1526851

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Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1526851
Phase Preclinical
Structure Type MOL
InChI Key FSQMZTBSNBWMOW-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
3.59
ALogP
5
HBA
3
HBD
73.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO3S
MW 285.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.53

Activity Summary

EC50 6 meas. best 5.57
IC50 4 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock protein HSP90
CHEMBL2095165
 IC50 6.13 6.13 740.4 1
Unchecked
CHEMBL612545
 EC50 5.57 5.31 2669.0 2
BJ
CHEMBL614358
 EC50 5.54 4.96 2891.0 2
Estrogen receptor beta
CHEMBL242
 IC50 5.3 4.67 4957.2 2
Unchecked
CHEMBL612545
 IC50 4.76 4.76 17410.0 1
Zinc finger protein mex-5
CHEMBL1293319
 EC50 4.68 4.68 20841.0 1
RNA-binding protein pos-1
CHEMBL1293304
 EC50 4.47 4.47 33461.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock protein HSP90 IC50 = 740.4 nM 6.13 PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a... -
Unchecked EC50 = 2669.0 nM 5.57 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2891.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Estrogen receptor beta IC50 = 4957.17 nM 5.3 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res... -
Unchecked EC50 = 9000.0 nM 5.05 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Unchecked IC50 = 17410.0 nM 4.76 PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... -
Zinc finger protein mex-5 EC50 = 20841.0 nM 4.68 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
RNA-binding protein pos-1 EC50 = 33461.0 nM 4.47 PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... -
BJ EC50 = 41416.0 nM 4.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Estrogen receptor beta IC50 = 90657.77 nM 4.04 PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se... -

Data from ChEMBL 36 via Core Engine