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Compound Detail

CHEMBL455284

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C=CCNC(=S)N/N=C(\C)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455284
Phase Preclinical
Structure Type MOL
InChI Key FDKSOUXJZSXTHD-NTEUORMPSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

234.3
MW (Da)
1.46
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14N4S
MW 234.33
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -2.17

Activity Summary

EC50 8 meas. best 6.84
IC50 6 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-MC
CHEMBL614163
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 EC50 6.84 5.46 146.0 4
Unchecked
CHEMBL612545
 IC50 6.21 5.4875 610.0 4
Streptokinase A
CHEMBL1293228
 EC50 5.75 5.75 1763.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.7 5.7 2000.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.64 5.47 2301.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.49 5.49 3270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-MC IC50 = 1.0 nM 9.0 Antiproliferative activity against human SK-N-MC cells after 72 hrs by MTT assay 19216562
Unchecked EC50 = 146.0 nM 6.84 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked IC50 = 610.0 nM 6.21 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 1090.0 nM 5.96 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Streptokinase A EC50 = 1763.0 nM 5.75 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2000.0 nM 5.7 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
ATP-dependent molecular chaperone HSP82 EC50 = 2301.0 nM 5.64 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Unchecked EC50 = 2500.0 nM 5.6 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Kappa-type opioid receptor IC50 = 3270.0 nM 5.49 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
ATP-dependent molecular chaperone HSP82 EC50 = 4955.0 nM 5.3 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of... -
Unchecked IC50 = 7070.0 nM 5.15 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 9831.0 nM 5.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based Confirmation at Dose to Identify Trans... -
Unchecked IC50 = 23420.0 nM 4.63 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked EC50 = 40744.0 nM 4.39 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -

Literature References

PubMed DOI Target Context # Activities
376848 10.1021/jm00193a020 Plasmodium berghei 4
19216562 10.1021/jm801585u SK-N-MC 2
19216562 10.1021/jm801585u Serotransferrin 2
21391686 10.1021/jm101532u DNA topoisomerase 2-alpha 2
19216562 10.1021/jm801585u No relevant target 1
21391686 10.1021/jm101532u SK-BR-3 1
376848 10.1021/jm00193a020 Mus musculus 1

Data from ChEMBL 36 via Core Engine