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Compound Detail

CHEMBL1400481

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O=[N+]([O-])c1cc(-c2ncccn2)c([N+](=O)[O-])s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1400481
Phase Preclinical
Structure Type MOL
InChI Key JHHSYNZURGGRBL-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
2.02
ALogP
7
HBA
0
HBD
112.1
PSA (Ų)
0.61
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 C8H4N4O4S
MW 252.21
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.52

Activity Summary

IC50 7 meas. best 5.16
EC50 2 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heat shock factor protein 1
CHEMBL5313
 EC50 5.18 5.18 6638.0 1
Mannose-6-phosphate isomerase
CHEMBL2758
 IC50 5.16 5.145 6924.9 2
Unchecked
CHEMBL612545
 EC50 5.12 5.12 7510.0 1
Galanin receptor type 2
CHEMBL3176
 IC50 5.05 5.035 8959.0 2
Unchecked
CHEMBL612545
 IC50 4.89 4.685 12910.0 2
C-C chemokine receptor type 6
CHEMBL4423
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heat shock factor protein 1 EC50 = 6638.0 nM 5.18 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Mannose-6-phosphate isomerase IC50 = 6924.9 nM 5.16 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Mannose-6-phosphate isomerase IC50 = 7483.0 nM 5.13 PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isom... -
Unchecked EC50 = 7510.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
Galanin receptor type 2 IC50 = 8959.0 nM 5.05 PUBCHEM_BIOASSAY: Dose Response cell-based high-throughput screening assay to id... -
Galanin receptor type 2 IC50 = 9608.0 nM 5.02 PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin recepto... -
Unchecked IC50 = 12910.0 nM 4.89 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
C-C chemokine receptor type 6 IC50 = 24000.0 nM 4.62 PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of th... -
Unchecked IC50 = 33060.0 nM 4.48 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine