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Compound Detail

CHEMBL2359911

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Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2359911
Phase Preclinical
Structure Type MOL
InChI Key ODMKKRILABMFFK-CGOBSMCZSA-N
3
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
1.80
ALogP
13
HBA
3
HBD
169.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H14BrN9O3S2
MW 524.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.28

Activity Summary

IC50 7 meas. best 5.91
EC50 6 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.52 5.676 299.0 5
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.45 6.45 359.0 1
Galanin receptor type 3
CHEMBL2731
 IC50 5.91 5.91 1245.0 1
Unchecked
CHEMBL612545
 IC50 4.72 4.64 19250.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 299.0 nM 6.52 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 359.0 nM 6.45 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Galanin receptor type 3 IC50 = 1245.0 nM 5.91 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
Unchecked EC50 = 1290.0 nM 5.89 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1540.0 nM 5.81 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 5487.0 nM 5.26 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
Unchecked EC50 = 12615.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 19250.0 nM 4.72 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 24080.0 nM 4.62 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 26043.0 nM 4.58 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine