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Compound Detail

CHEMBL1385690

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

Basic Information

ChEMBL ID CHEMBL1385690
Phase Preclinical
Structure Type MOL
InChI Key AYPWDUGRNFDGTN-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
2.77
ALogP
11
HBA
1
HBD
138.2
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N6O5S
MW 406.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.77

Activity Summary

IC50 7 meas. best 5.49
EC50 4 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein RecA
CHEMBL1741171
 EC50 5.9 5.9 1270.0 1
BJ
CHEMBL614358
 EC50 5.55 5.55 2820.0 1
CHO
CHEMBL613853
 IC50 5.49 5.49 3211.0 1
Toll-like receptor 9
CHEMBL5804
 IC50 5.45 5.45 3565.0 1
Unchecked
CHEMBL612545
 EC50 5.33 5.26 4635.0 2
Kappa-type opioid receptor
CHEMBL237
 IC50 5.26 4.885 5470.0 2
Beta Lactamase
CHEMBL1293246
 IC50 5.08 5.08 8309.0 1
Unchecked
CHEMBL612545
 IC50 4.75 4.75 17913.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein RecA EC50 = 1270.0 nM 5.9 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
BJ EC50 = 2820.0 nM 5.55 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
CHO IC50 = 3211.0 nM 5.49 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: Luminescen... -
Toll-like receptor 9 IC50 = 3565.0 nM 5.45 PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... -
Unchecked EC50 = 4635.0 nM 5.33 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Kappa-type opioid receptor IC50 = 5470.0 nM 5.26 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 6432.0 nM 5.19 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Beta Lactamase IC50 = 8309.0 nM 5.08 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescen... -
Unchecked IC50 = 17913.0 nM 4.75 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Inhibitors of Mycobacterium... -
Kappa-type opioid receptor IC50 = 30530.0 nM 4.51 PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Re... -

Data from ChEMBL 36 via Core Engine