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Compound Detail

CHEMBL1570958

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CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1570958
Phase Preclinical
Structure Type MOL
InChI Key INGBPGPHKBRDPO-UHFFFAOYSA-N
8
Targets
13
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.38
ALogP
11
HBA
1
HBD
138.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6O5S
MW 392.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.86

Activity Summary

IC50 7 meas. best 5.62
EC50 6 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.86 5.86 1370.0 1
Unchecked
CHEMBL612545
 EC50 5.71 5.4675 1966.0 4
CHO
CHEMBL613853
 IC50 5.62 5.62 2384.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.46 5.46 3509.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.39 5.015 4050.0 2
Heat shock factor protein 1
CHEMBL5313
 EC50 5.35 5.35 4498.0 1
Beta Lactamase
CHEMBL1293246
 IC50 5.08 5.08 8305.0 1
Unchecked
CHEMBL612545
 IC50 4.69 4.69 20244.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 4.53 4.53 29672.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 1370.0 nM 5.86 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked EC50 = 1966.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
CHO IC50 = 2384.0 nM 5.62 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Toll-like receptor 9 IC50 = 3509.0 nM 5.46 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 3623.0 nM 5.44 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Unchecked EC50 = 3984.0 nM 5.4 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Kappa-type opioid receptor IC50 = 4050.0 nM 5.39 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Heat shock factor protein 1 EC50 = 4498.0 nM 5.35 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators o... -
Unchecked EC50 = 4830.0 nM 5.32 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Beta Lactamase IC50 = 8305.0 nM 5.08 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Unchecked IC50 = 20244.0 nM 4.69 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Kappa-type opioid receptor IC50 = 22685.0 nM 4.64 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -
Delta-type opioid receptor IC50 = 29672.0 nM 4.53 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (C... -

Data from ChEMBL 36 via Core Engine