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Compound Detail

CHEMBL1462215

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CC[n+]1c(/C=C2\SC(c3ccccc3C)=CN2C)sc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1462215
Phase Preclinical
Structure Type MOL
InChI Key ITHSNRDRXYLHOW-UHFFFAOYSA-M
Parent Compound CHEMBL1621471
Active Moiety CHEMBL1621471
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

365.6
MW (Da)
5.49
ALogP
3
HBA
0
HBD
7.1
PSA (Ų)
0.57
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21IN2S2
MW 492.45
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.75

Activity Summary

EC50 7 meas. best 7.68
IC50 3 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.68 5.975 21.0 6
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.54 6.54 289.0 1
Galanin receptor type 3
CHEMBL2731
 IC50 6.39 6.39 404.0 1
Neuropeptide Y receptor type 1
CHEMBL4777
 IC50 5.16 5.16 6978.0 1
Neuropeptide Y receptor type 2
CHEMBL4018
 IC50 4.53 4.53 29590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 21.0 nM 7.68 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Primary HTS to Identify ... -
Unchecked EC50 = 212.0 nM 6.67 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 289.0 nM 6.54 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Galanin receptor type 3 IC50 = 403.97 nM 6.39 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
Unchecked EC50 = 619.0 nM 6.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Neuropeptide Y receptor type 1 IC50 = 6978.0 nM 5.16 PUBCHEM_BIOASSAY: Dose response cell-based screening assay for antagonists of ne... -
Unchecked EC50 = 7484.0 nM 5.13 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 8009.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8741.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Neuropeptide Y receptor type 2 IC50 = 29590.0 nM 4.53 PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor ... -

Data from ChEMBL 36 via Core Engine