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Compound Detail

CHEMBL1490677

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O=C1C=CC(=O)N1N(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1490677
Phase Preclinical
Structure Type MOL
InChI Key GNJRQNRUJSOHEX-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.66
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.80
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 C16H12N2O2
MW 264.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.18

Activity Summary

IC50 5 meas. best 5.0
EC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5313
 EC50 5.31 5.31 4946.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.0 5.0 10000.0 1
Runt-related transcription factor 1/Core-binding factor subunit beta
CHEMBL2093862
 IC50 5.0 4.86 10100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 EC50 = 4946.0 nM 5.31 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 10100.0 nM 5.0 PUBCHEM_BIOASSAY: uHTS identification of compounds inhibiting the binding betwee... -
X-box-binding protein 1 IC50 = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 10337.0 nM 4.99 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting the binding between the R... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 16478.0 nM 4.78 PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting the binding between the R... -
Runt-related transcription factor 1/Core-binding factor subunit beta IC50 = 21400.0 nM 4.67 PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the... -

Data from ChEMBL 36 via Core Engine