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Compound Detail

CHEMBL1384253

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CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1384253
Phase Preclinical
Structure Type MOL
InChI Key OIWQLSMNVRMWRN-UHFFFAOYSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
2.55
ALogP
4
HBA
1
HBD
76.2
PSA (Ų)
0.68
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 C16H13NO4
MW 283.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.03

Activity Summary

EC50 8 meas. best 6.59
IC50 8 meas. best 6.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.59 6.136 254.0 5
Unchecked
CHEMBL612545
 IC50 6.49 6.0275 323.0 4
BJ
CHEMBL614358
 EC50 6.26 6.26 554.0 1
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 6.04 6.04 915.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.85 5.85 1410.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 5.8 5.8 1568.0 1
Protein RecA
CHEMBL1741171
 EC50 5.74 5.74 1820.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.62 5.62 2380.0 1
Nuclear receptor coactivator 3
CHEMBL1293301
 IC50 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 254.0 nM 6.59 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 323.0 nM 6.49 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Unchecked EC50 = 403.0 nM 6.39 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 421.07 nM 6.38 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 487.0 nM 6.31 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 554.0 nM 6.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked IC50 = 662.32 nM 6.18 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Tyrosyl-DNA phosphodiesterase 2 IC50 = 915.0 nM 6.04 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -
Unchecked EC50 = 1347.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
X-box-binding protein 1 IC50 = 1410.0 nM 5.85 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Heat shock factor protein 1 EC50 = 1568.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Protein RecA EC50 = 1820.0 nM 5.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
DNA damage-inducible transcript 3 protein IC50 = 2380.0 nM 5.62 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
Unchecked EC50 = 3020.0 nM 5.52 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Nuclear receptor coactivator 3 IC50 = 3430.0 nM 5.46 PUBCHEM_BIOASSAY: Fluorescence for the identification of compounds that decrease... -
Unchecked IC50 = 8640.0 nM 5.06 PUBCHEM_BIOASSAY: uHTS fluorescence for the identification of compounds that dec... -

Data from ChEMBL 36 via Core Engine