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Compound Detail

CHEMBL1546843

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C=CCSc1nc2ccccc2n1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1546843
Phase Preclinical
Structure Type MOL
InChI Key JMBYFKBGOMJGFM-ZHACJKMWSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.69
ALogP
7
HBA
0
HBD
62.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4S
MW 410.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.61

Activity Summary

EC50 5 meas. best 6.57
IC50 5 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 EC50 6.57 6.57 270.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.76 5.76 1730.0 1
Unchecked
CHEMBL612545
 IC50 5.75 4.8533 1790.0 3
BJ
CHEMBL614358
 EC50 5.59 5.53 2556.0 2
Unchecked
CHEMBL612545
 EC50 5.58 5.58 2659.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.38 5.38 4160.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.99 4.99 10326.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E3 ubiquitin-protein ligase Mdm2 EC50 = 270.0 nM 6.57 PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R... -
X-box-binding protein 1 IC50 = 1730.0 nM 5.76 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Unchecked IC50 = 1790.0 nM 5.75 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
BJ EC50 = 2556.0 nM 5.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 2659.0 nM 5.58 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 3401.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
DNA damage-inducible transcript 3 protein IC50 = 4160.0 nM 5.38 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Heat shock factor protein 1 EC50 = 10326.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 21200.0 nM 4.67 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 71800.0 nM 4.14 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Data from ChEMBL 36 via Core Engine