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Compound Detail

CHEMBL1413680

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O=[N+]([O-])c1cnc(Sc2ccncn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1413680
Phase Preclinical
Structure Type MOL
InChI Key SPNKLYOUOJJHBK-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
1.99
ALogP
7
HBA
0
HBD
81.8
PSA (Ų)
0.46
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 C7H4N4O2S2
MW 240.27
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -2.08

Activity Summary

IC50 6 meas. best 6.07
EC50 5 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.07 5.915 860.0 2
CHO
CHEMBL613853
 IC50 5.89 5.89 1295.0 1
BJ
CHEMBL614358
 EC50 5.66 5.3467 2209.0 3
Heat shock factor protein 1
CHEMBL5313
 EC50 5.38 5.38 4117.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.25 5.25 5671.0 1
Unchecked
CHEMBL612545
 EC50 5.25 5.25 5645.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.18 5.18 6595.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 4.82 4.82 14980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 4 IC50 = 860.0 nM 6.07 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
CHO IC50 = 1295.0 nM 5.89 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Sphingosine 1-phosphate receptor 4 IC50 = 1723.0 nM 5.76 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -
BJ EC50 = 2209.0 nM 5.66 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Heat shock factor protein 1 EC50 = 4117.0 nM 5.38 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 4974.0 nM 5.3 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 5645.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Type-1 angiotensin II receptor IC50 = 5671.0 nM 5.25 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Toll-like receptor 9 IC50 = 6595.0 nM 5.18 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
BJ EC50 = 8382.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Sphingosine 1-phosphate receptor 1 IC50 = 14980.0 nM 4.82 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4296182 Staphylococcus aureus 1
- 10.6019/CHEMBL4296182 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4296182 Candida albicans 1
- 10.6019/CHEMBL4296182 Cryptococcus neoformans 1
- 10.6019/CHEMBL4296182 HEK293 1
- 10.6019/CHEMBL4296182 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4296182 Acinetobacter baumannii 1
- 10.6019/CHEMBL4296182 Escherichia coli 1

Data from ChEMBL 36 via Core Engine