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Compound Detail

CHEMBL1531328

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Cn1nccc1C(=O)NC1CCCc2c1cnn2-c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1531328
Phase Preclinical
Structure Type MOL
InChI Key ZFXSRSREUVYGOD-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.55
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN5O
MW 339.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.12

Activity Summary

IC50 9 meas. best 6.08
EC50 2 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 6.21 6.21 610.0 1
HEK293
CHEMBL614818
 EC50 6.21 6.21 620.0 1
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.08 6.045 825.0 2
COUP transcription factor 2
CHEMBL1961790
 IC50 5.82 5.82 1506.0 1
HEK293
CHEMBL614818
 IC50 5.63 5.3533 2362.5 3
Tumor necrosis factor
CHEMBL1825
 IC50 5.37 5.105 4280.0 2
Unchecked
CHEMBL612545
 IC50 4.25 4.25 56300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 610.0 nM 6.21 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
HEK293 EC50 = 620.0 nM 6.21 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 825.0 nM 6.08 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 968.0 nM 6.01 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
COUP transcription factor 2 IC50 = 1506.0 nM 5.82 PubChem BioAssay. Luminescence-based cell-based high throughput dose response as... -
HEK293 IC50 = 2362.5 nM 5.63 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 2712.0 nM 5.57 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Tumor necrosis factor IC50 = 4280.0 nM 5.37 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
HEK293 IC50 = 13814.33 nM 4.86 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Tumor necrosis factor IC50 = 14600.0 nM 4.84 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Unchecked IC50 = 56300.0 nM 4.25 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of both... -

Data from ChEMBL 36 via Core Engine