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Compound Detail

CHEMBL1372889

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CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372889
Phase Preclinical
Structure Type MOL
InChI Key KRJAEYDFBGVIJB-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
3.12
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15NO2
MW 265.31
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.10

Activity Summary

EC50 12 meas. best 6.9
IC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.9 6.19 127.0 5
Unchecked
CHEMBL612545
 IC50 6.28 6.12 520.0 2
HEK293
CHEMBL614818
 EC50 6.23 6.17 588.6 2
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.14 6.05 719.0 2
BJ
CHEMBL614358
 EC50 5.17 5.0267 6676.0 3
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 5.01 5.01 9841.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 127.0 nM 6.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 135.0 nM 6.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 139.0 nM 6.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 520.0 nM 6.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
HEK293 EC50 = 588.6 nM 6.23 PUBCHEM_BIOASSAY: Cytotoxicity assay in HEK293 cells. (Class of assay: confirmat... -
Luciferin 4-monooxygenase EC50 = 719.0 nM 6.14 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
HEK293 EC50 = 773.5 nM 6.11 PUBCHEM_BIOASSAY: PMA/Ionomycin induced NF-kB luciferase assay in 293- NF-kB-Luc... -
Luciferin 4-monooxygenase EC50 = 1092.0 nM 5.96 PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of... -
Unchecked IC50 = 1100.0 nM 5.96 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 6777.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6692.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 6676.0 nM 5.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 7024.0 nM 5.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Mitogen-activated protein kinase 10 IC50 = 9841.0 nM 5.01 PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-... -
BJ EC50 = 18172.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine