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Compound Detail

CHEMBL548615

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O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(Br)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL548615
Phase Preclinical
Structure Type MOL
InChI Key ZJNFOQABHVJICF-UHFFFAOYSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
4.28
ALogP
5
HBA
1
HBD
54.9
PSA (Ų)
0.75
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 C13H8BrN3OS2
MW 366.26
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.67

Activity Summary

EC50 10 meas. best 6.0
IC50 4 meas. best 6.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.71 5.2175 195.0 4
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 6.0 5.4533 1002.0 3
Unchecked
CHEMBL612545
 EC50 5.92 5.285 1190.0 4
Serine/threonine-protein phosphatase
CHEMBL1293271
 EC50 4.8 4.8 15670.0 1
E3 ubiquitin-protein ligase Mdm2
CHEMBL5023
 EC50 4.64 4.64 22650.0 1
Estrogen receptor
CHEMBL206
 EC50 4.61 4.61 24486.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 195.0 nM 6.71 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
ATP-dependent molecular chaperone HSP82 EC50 = 1002.0 nM 6.0 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 1190.0 nM 5.92 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 1811.0 nM 5.74 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
ATP-dependent molecular chaperone HSP82 EC50 = 4311.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 8230.0 nM 5.08 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
ATP-dependent molecular chaperone HSP82 EC50 = 10160.0 nM 4.99 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked IC50 = 14500.0 nM 4.84 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Serine/threonine-protein phosphatase EC50 = 15670.0 nM 4.8 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked IC50 = 20093.0 nM 4.7 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
E3 ubiquitin-protein ligase Mdm2 EC50 = 22650.0 nM 4.64 PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [R... -
Unchecked IC50 = 23940.0 nM 4.62 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Estrogen receptor EC50 = 24486.17 nM 4.61 PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose ... -
Unchecked EC50 = 40200.0 nM 4.4 PUBCHEM_BIOASSAY: Dose response counterscreen of small molecule activators of th... -

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
29269215 10.1016/j.bmcl.2017.12.028 SUMO-activating enzyme 1
29269215 10.1016/j.bmcl.2017.12.028 Unchecked 1

Data from ChEMBL 36 via Core Engine