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Compound Detail

CHEMBL1996730

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O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1996730
Phase Preclinical
Structure Type MOL
InChI Key CUNAVCPCBQISRG-RIYZIHGNSA-N
3
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
2.14
ALogP
6
HBA
2
HBD
100.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10N4O3
MW 258.24
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.83

Activity Summary

IC50 8 meas. best 5.03
EC50 3 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.38 6.38 420.0 2
Unchecked
CHEMBL612545
 IC50 5.03 4.8314 9310.0 7
Disintegrin and metalloproteinase domain-containing protein 17
CHEMBL3706
 IC50 5.01 5.01 9747.0 1
Large ribosomal subunit protein eL19A
CHEMBL1741172
 EC50 4.78 4.78 16600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 420.0 nM 6.38 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 420.0 nM 6.38 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 9310.0 nM 5.03 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -
Disintegrin and metalloproteinase domain-containing protein 17 IC50 = 9747.0 nM 5.01 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based bi... -
Unchecked IC50 = 12510.0 nM 4.9 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 13180.0 nM 4.88 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 13920.0 nM 4.86 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked IC50 = 15227.0 nM 4.82 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Large ribosomal subunit protein eL19A EC50 = 16600.0 nM 4.78 PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomy... -
Unchecked IC50 = 16980.0 nM 4.77 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 27512.0 nM 4.56 PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... -

Data from ChEMBL 36 via Core Engine