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Compound Detail

CHEMBL1349727

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O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1349727
Phase Preclinical
Structure Type MOL
InChI Key CGQOKKARJMHAJG-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.40
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.53
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 C23H14O3
MW 338.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.10

Activity Summary

EC50 7 meas. best 6.06
IC50 4 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 6.06 6.06 862.0 1
Unchecked
CHEMBL612545
 EC50 5.57 5.1933 2717.0 3
X-box-binding protein 1
CHEMBL1741176
 IC50 5.38 5.38 4150.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.33 5.33 4730.0 1
BJ
CHEMBL614358
 EC50 5.22 5.14 5952.0 3
Hexokinase HKDC1
CHEMBL1741200
 IC50 5.14 5.07 7240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 862.0 nM 6.06 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 2717.0 nM 5.57 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 2732.0 nM 5.56 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
X-box-binding protein 1 IC50 = 4150.0 nM 5.38 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 4730.0 nM 5.33 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
BJ EC50 = 5952.0 nM 5.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 7171.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Hexokinase HKDC1 IC50 = 7240.0 nM 5.14 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
BJ EC50 = 8649.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Hexokinase HKDC1 IC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... -
Unchecked EC50 = 35581.0 nM 4.45 PUBCHEM_BIOASSAY: Screen for small molecule probes relevant to Friedreichs ataxi... -

Data from ChEMBL 36 via Core Engine