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Compound Detail

CHEMBL1600776

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C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(C)nc2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1600776
Phase Preclinical
Structure Type MOL
InChI Key YZXOSUCMHURRLO-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
4.08
ALogP
5
HBA
0
HBD
68.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 5.9
EC50 1 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galanin receptor type 3
CHEMBL2731
 IC50 5.9 5.9 1250.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 5.57 5.57 2670.0 1
HEK293
CHEMBL614818
 EC50 5.57 5.57 2700.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 5.37 5.37 4240.0 1
HEK293
CHEMBL614818
 IC50 5.35 5.015 4438.0 4
COUP transcription factor 2
CHEMBL1961790
 IC50 4.93 4.93 11767.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galanin receptor type 3 IC50 = 1250.0 nM 5.9 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
HEK293 EC50 = 2700.0 nM 5.57 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 2670.0 nM 5.57 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Tumor necrosis factor IC50 = 4240.0 nM 5.37 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 IC50 = 4438.0 nM 5.35 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 7302.0 nM 5.14 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
COUP transcription factor 2 IC50 = 11767.0 nM 4.93 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
HEK293 IC50 = 14113.77 nM 4.85 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
HEK293 IC50 = 19000.0 nM 4.72 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -

Data from ChEMBL 36 via Core Engine