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Compound Detail

CHEMBL1379970

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CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1379970
Phase Preclinical
Structure Type MOL
InChI Key XHNFURAQPBTAFS-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

251.3
MW (Da)
2.73
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.57
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 C16H13NO2
MW 251.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.17

Activity Summary

EC50 6 meas. best 6.7
IC50 6 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 EC50 6.61 6.2 247.0 4
Unchecked
CHEMBL612545
 IC50 6.04 5.7 920.0 4
Krueppel-like factor 5
CHEMBL1293249
 IC50 6.02 6.02 949.6 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.73 5.73 1851.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 4.36 4.36 43530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 200.0 nM 6.7 PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... -
Unchecked EC50 = 247.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 317.0 nM 6.5 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 324.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 920.0 nM 6.04 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Krueppel-like factor 5 IC50 = 949.63 nM 6.02 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 1030.0 nM 5.99 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 1130.0 nM 5.95 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Luciferin 4-monooxygenase EC50 = 1851.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 6302.0 nM 5.2 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked IC50 = 15046.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -
Mitogen-activated protein kinase 10 IC50 = 43530.0 nM 4.36 PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-... -

Data from ChEMBL 36 via Core Engine