Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1964793

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(N/N=C\C=C\c1ccc([N+](=O)[O-])o1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1964793
Phase Preclinical
Structure Type MOL
InChI Key GHQRKQWRRAIQAB-QPUBNDFUSA-N
4
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
2.68
ALogP
6
HBA
1
HBD
97.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9N3O4S
MW 291.29
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -2.28

Activity Summary

IC50 9 meas. best 6.23
EC50 7 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.17 5.88 68.0 4
Unchecked
CHEMBL612545
 IC50 6.23 4.8567 590.0 9
Streptokinase A
CHEMBL1293228
 EC50 5.71 5.71 1968.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.45 5.45 3563.0 1
Streptococcus
CHEMBL612313
 EC50 5.21 5.21 6159.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 68.0 nM 7.17 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Unchecked EC50 = 243.0 nM 6.61 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 590.0 nM 6.23 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Streptokinase A EC50 = 1968.0 nM 5.71 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 3563.0 nM 5.45 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 5294.0 nM 5.28 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Streptococcus EC50 = 6159.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
Unchecked IC50 = 10770.0 nM 4.97 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -
Unchecked IC50 = 10960.0 nM 4.96 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Unchecked IC50 = 18680.0 nM 4.73 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 20930.0 nM 4.68 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 23520.0 nM 4.63 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 27813.0 nM 4.56 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 32428.0 nM 4.49 PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... -
Unchecked EC50 = 34760.0 nM 4.46 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 34810.0 nM 4.46 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -

Data from ChEMBL 36 via Core Engine