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Compound Detail

CHEMBL1387436

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O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1387436
Phase Preclinical
Structure Type MOL
InChI Key BQBORCXDKZDXKB-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.03
ALogP
7
HBA
1
HBD
103.6
PSA (Ų)
0.69
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 C11H7N3O5S
MW 293.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.86

Activity Summary

EC50 9 meas. best 6.49
IC50 2 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.49 6.49 324.0 1
Unchecked
CHEMBL612545
 EC50 5.62 5.318 2392.0 5
BJ
CHEMBL614358
 EC50 4.87 4.86 13481.0 2
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 4.8 4.8 15800.0 1
Protein RecA
CHEMBL1741171
 EC50 4.78 4.78 16500.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 4.75 4.75 17600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 324.0 nM 6.49 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked EC50 = 2392.0 nM 5.62 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 3415.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 4227.0 nM 5.37 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 7302.0 nM 5.14 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 10340.0 nM 4.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 13481.0 nM 4.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
BJ EC50 = 14131.0 nM 4.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 15800.0 nM 4.8 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Protein RecA EC50 = 16500.0 nM 4.78 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 17600.0 nM 4.75 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Data from ChEMBL 36 via Core Engine