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Compound Detail

CHEMBL1570792

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COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1570792
Phase Preclinical
Structure Type MOL
InChI Key JAXFPZBEYWWXQW-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
3.98
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O5
MW 406.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.75

Activity Summary

IC50 7 meas. best 5.37
EC50 2 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.37 5.0425 4280.0 4
HEK293
CHEMBL614818
 IC50 5.32 5.11 4796.5 3
Nucleotide-binding oligomerization domain-containing protein 2
CHEMBL1293266
 EC50 5.11 5.11 7830.0 1
HEK293
CHEMBL614818
 EC50 5.04 5.04 9010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4280.0 nM 5.37 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
HEK293 IC50 = 4796.5 nM 5.32 PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... -
HEK293 IC50 = 5185.0 nM 5.29 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Nucleotide-binding oligomerization domain-containing protein 2 EC50 = 7830.0 nM 5.11 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 7705.0 nM 5.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
HEK293 EC50 = 9010.0 nM 5.04 PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... -
Unchecked IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
HEK293 IC50 = 18900.0 nM 4.72 PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... -
Unchecked IC50 = 19700.0 nM 4.71 PubChem BioAssay. Dose-response confirmation of inhibitors of cullin neddylation... -

Data from ChEMBL 36 via Core Engine