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Compound Detail

CHEMBL1609419

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CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1609419
Phase Preclinical
Structure Type MOL
InChI Key QWWNNUPMYBPMLX-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.13
ALogP
10
HBA
2
HBD
149.1
PSA (Ų)
0.20
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N6O5S
MW 414.40
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 5.51
EC50 4 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.61 5.4225 2473.0 4
CHO
CHEMBL613853
 IC50 5.51 5.51 3058.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.38 5.38 4219.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.3 5.035 5010.0 2
Beta Lactamase
CHEMBL1293246
 IC50 5.0 5.0 10026.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2473.0 nM 5.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
CHO IC50 = 3058.0 nM 5.51 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Unchecked EC50 = 3660.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Toll-like receptor 9 IC50 = 4219.0 nM 5.38 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 4642.0 nM 5.33 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 4914.0 nM 5.31 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Kappa-type opioid receptor IC50 = 5010.0 nM 5.3 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Beta Lactamase IC50 = 10026.0 nM 5.0 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Kappa-type opioid receptor IC50 = 17080.0 nM 4.77 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -

Data from ChEMBL 36 via Core Engine