Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1311570

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1311570
Phase Preclinical
Structure Type MOL
InChI Key LUJCSBDPIKBOMN-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
5.04
ALogP
6
HBA
0
HBD
56.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15BrN4OS
MW 427.33
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -2.43

Activity Summary

EC50 5 meas. best 5.87
IC50 2 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 EC50 5.87 5.6425 1360.0 4
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.13 5.13 7444.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 5.09 5.09 8062.0 1
Heat shock factor protein 1
CHEMBL5313
 EC50 4.44 4.44 36580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor EC50 = 1360.0 nM 5.87 PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) us... -
Kappa-type opioid receptor EC50 = 1875.79 nM 5.73 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Agonists of the KOR Recep... -
Kappa-type opioid receptor EC50 = 1920.0 nM 5.72 PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid re... -
Kappa-type opioid receptor EC50 = 5640.0 nM 5.25 PUBCHEM_BIOASSAY: uHTS identification of small molecule agonists of the kappa op... -
Neuropeptide Y receptor type 1 IC50 = 7444.0 nM 5.13 PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NP... -
Neuropeptide Y receptor type 2 IC50 = 8062.0 nM 5.09 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -
Heat shock factor protein 1 EC50 = 36580.0 nM 4.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -

Data from ChEMBL 36 via Core Engine