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Compound Detail

CHEMBL1170624

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COc1ccc2ccccc2c1C(=O)/C=C/c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1170624
Phase Preclinical
Structure Type MOL
InChI Key JZTXJELHMMMZAG-CSKARUKUSA-N

Known Names

CID 5341678
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
1
Known Names

Molecular Properties

289.3
MW (Da)
4.14
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15NO2
MW 289.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.31

Activity Summary

EC50 3 meas. best 6.19
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEK293
CHEMBL614818
 EC50 6.19 5.5733 643.9 3
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEK293 EC50 = 643.9 nM 6.19 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of NF-kappaB activation transfected in PMA-stimulated HEK293 cells af... 20481485
HEK293 EC50 = 3501.0 nM 5.46 PUBCHEM_BIOASSAY: TNF Induced NF-kB Luciferase in 293-NF-kB-Luc Stable Cells. (C... -
HEK293 EC50 = 8481.0 nM 5.07 PUBCHEM_BIOASSAY: Cytotoxicity assay in HEK293 cells. (Class of assay: confirmat... -

Literature References

PubMed DOI Target Context # Activities
20481485 10.1021/jm1000248 Unchecked 1

Data from ChEMBL 36 via Core Engine