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Compound Detail

CHEMBL1392806

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COc1ccc(C(=O)Nc2nc3ccc4nc(C)sc4c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1392806
Phase Preclinical
Structure Type MOL
InChI Key GOOSOUULQONCOU-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.48
ALogP
6
HBA
1
HBD
64.1
PSA (Ų)
0.59
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 C17H13N3O2S2
MW 355.44
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.74

Activity Summary

EC50 3 meas. best 4.42
IC50 3 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Photoreceptor-specific nuclear receptor
CHEMBL4374
 IC50 6.07 6.07 862.0 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 5.84 5.84 1449.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2
CHEMBL2096976
 IC50 5.66 5.66 2188.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2
CHEMBL2095163
 EC50 4.42 4.42 37850.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1
CHEMBL2095162
 EC50 4.34 4.34 45240.0 1
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3
CHEMBL2095161
 EC50 4.23 4.23 58690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Photoreceptor-specific nuclear receptor IC50 = 861.97 nM 6.07 PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay ... -
Protein-tyrosine kinase 2-beta IC50 = 1449.0 nM 5.84 PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response bioche... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor corepressor 2 IC50 = 2188.0 nM 5.66 PUBCHEM_BIOASSAY: Counterscreen for NR2E3 inverse agonists: TR-FRET-based bioche... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 2 EC50 = 37850.0 nM 4.42 PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 1 EC50 = 45240.0 nM 4.34 PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... -
Peroxisome proliferator-activated receptor gamma/Nuclear receptor coactivator 3 EC50 = 58690.0 nM 4.23 PUBCHEM_BIOASSAY: TR-FRET dose response biochemical High Throughput Screening as... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine