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Compound Detail

CHEMBL1374860

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CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1374860
Phase Preclinical
Structure Type MOL
InChI Key RGAURZDIXRCFMN-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.22
ALogP
5
HBA
0
HBD
72.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13NO4S
MW 291.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.08

Activity Summary

IC50 6 meas. best 6.33
EC50 5 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
J774.A1
CHEMBL614040
 IC50 6.33 6.33 470.1 1
BJ
CHEMBL614358
 EC50 5.87 5.4475 1350.0 4
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.26 5.26 5480.0 1
Unchecked
CHEMBL612545
 EC50 5.14 5.14 7265.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 4.84 4.585 14351.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
J774.A1 IC50 = 470.06 nM 6.33 PUBCHEM_BIOASSAY: Confirmation of image-based Screening Assay for Inhibitors of ... -
BJ EC50 = 1350.0 nM 5.87 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
BJ EC50 = 4497.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 4783.0 nM 5.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
DNA damage-inducible transcript 3 protein IC50 = 5480.0 nM 5.26 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
BJ EC50 = 5673.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 7265.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Mannose-6-phosphate isomerase IC50 = 14351.0 nM 4.84 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Mannose-6-phosphate isomerase IC50 = 47291.0 nM 4.33 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -

Data from ChEMBL 36 via Core Engine