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Compound Detail

CHEMBL1498509

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O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21

Basic Information

ChEMBL ID CHEMBL1498509
Phase Preclinical
Structure Type MOL
InChI Key FYCOSPPERUDHQX-UHFFFAOYSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
4.40
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12O2
MW 284.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.03

Activity Summary

EC50 8 meas. best 5.99
IC50 6 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptotic protease-activating factor 1
CHEMBL1795093
IC50 6.5 6.5 316.0 1
Unchecked
CHEMBL612545
IC50 6.16 5.995 685.0 2
BJ
CHEMBL614358
EC50 5.99 5.815 1020.0 4
Unchecked
CHEMBL612545
EC50 5.94 5.84 1160.0 3
Heat shock factor protein 1
CHEMBL5313
EC50 5.76 5.76 1753.0 1
Mothers against decapentaplegic homolog 3
CHEMBL1293258
IC50 5.7 5.7 2000.0 1
X-box-binding protein 1
CHEMBL1741176
IC50 5.49 5.49 3260.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
IC50 5.47 5.47 3360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptotic protease-activating factor 1 IC50 = 316.0 nM 6.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Unchecked IC50 = 685.0 nM 6.16 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
BJ EC50 = 1020.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1160.0 nM 5.94 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 1209.0 nM 5.92 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
BJ EC50 = 1233.0 nM 5.91 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 1468.0 nM 5.83 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
BJ EC50 = 1600.0 nM 5.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Heat shock factor protein 1 EC50 = 1753.0 nM 5.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Mothers against decapentaplegic homolog 3 IC50 = 2000.0 nM 5.7 PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio... -
Unchecked EC50 = 2206.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 2750.0 nM 5.56 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
X-box-binding protein 1 IC50 = 3260.0 nM 5.49 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
DNA damage-inducible transcript 3 protein IC50 = 3360.0 nM 5.47 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -

Data from ChEMBL 36 via Core Engine