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Compound Detail

CHEMBL1602811

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Cn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1cc2ccccc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1602811
Phase Preclinical
Structure Type MOL
InChI Key BEGKXXXIAVVHRO-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.3
MW (Da)
4.72
ALogP
6
HBA
1
HBD
73.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrN4O2S
MW 443.33
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.15

Activity Summary

EC50 3 meas. best 4.88
IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
 IC50 6.82 6.82 152.0 1
Photoreceptor-specific nuclear receptor
CHEMBL4374
 IC50 6.78 6.78 167.3 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1
CHEMBL2095162
 EC50 4.88 4.88 13260.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2
CHEMBL2095163
 EC50 4.84 4.84 14540.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3
CHEMBL2095161
 EC50 4.74 4.74 18280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 = 152.03 nM 6.82 PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche... -
Photoreceptor-specific nuclear receptor IC50 = 167.27 nM 6.78 PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 EC50 = 13260.0 nM 4.88 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 EC50 = 14540.0 nM 4.84 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 EC50 = 18280.0 nM 4.74 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -

Data from ChEMBL 36 via Core Engine