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Compound Detail

CHEMBL1405306

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Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1405306
Phase Preclinical
Structure Type MOL
InChI Key ZPIHPNXIWYOBCV-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
4.47
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.58
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 C19H15FN4OS
MW 366.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.39

Activity Summary

EC50 3 meas. best 4.91
IC50 2 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
 IC50 5.93 5.93 1176.0 1
Photoreceptor-specific nuclear receptor
CHEMBL4374
 IC50 5.93 5.93 1173.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2
CHEMBL2095163
 EC50 4.91 4.91 12300.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1
CHEMBL2095162
 EC50 4.77 4.77 16810.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3
CHEMBL2095161
 EC50 4.65 4.65 22520.0 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 = 1176.0 nM 5.93 PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche... -
Photoreceptor-specific nuclear receptor IC50 = 1173.0 nM 5.93 PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 EC50 = 12300.0 nM 4.91 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 EC50 = 16810.0 nM 4.77 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 EC50 = 22520.0 nM 4.65 PUBCHEM_BIOASSAY: Dose response biochemical High Throughput Screening assay for ... -

Data from ChEMBL 36 via Core Engine