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Compound Detail

CHEMBL1336889

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O=C(O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1336889
Phase Preclinical
Structure Type MOL
InChI Key ZEIZFLAEFWOEKQ-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

300.2
MW (Da)
2.57
ALogP
7
HBA
2
HBD
131.4
PSA (Ų)
0.55
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 C13H8N4O5
MW 300.23
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.44

Activity Summary

IC50 9 meas. best 4.52
Kd 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myc proto-oncogene protein
CHEMBL1250348
 Kd 5.52 5.52 3000.0 1
HL-60
CHEMBL383
 IC50 4.52 4.52 30000.0 1
Myc proto-oncogene protein
CHEMBL1250348
 IC50 4.48 4.48 33000.0 1
c-Myc/Max
CHEMBL3301395
 IC50 4.48 4.48 33000.0 2
c-Myc/Max
CHEMBL3301395
 Kd 4.48 4.48 33000.0 1
c-Myc/c-Max
CHEMBL4106127
 IC50 4.48 4.48 33000.0 1
Protein skinhead-1
CHEMBL2146298
 IC50 4.31 4.245 48500.0 2
Daudi
CHEMBL614281
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myc proto-oncogene protein Kd = 3000.0 nM 5.52 Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-My... -
HL-60 IC50 = 30000.0 nM 4.52 Inhibition of cell development in human HL-60 cells 38340508
Myc proto-oncogene protein IC50 = 33000.0 nM 4.48 Inhibition of recombinant His6-tagged c-Myc bHLH-ZIP domain (353 to 437 amino ac... 23177256
c-Myc/Max IC50 = 33000.0 nM 4.48 Inhibition of His6-tagged homogeneously purified recombinant Myc bHLH-LZ domain ... -
c-Myc/c-Max IC50 = 33000.0 nM 4.48 Inhibition of c-Myc to Max protein dimerization (unknown origin) by electrophore... 36209705
c-Myc/Max IC50 = 33000.0 nM 4.48 Inhibition of His6-tagged Max (151 residues)(unknown origin) expressed in bacter... 38340508
c-Myc/Max Kd = 33000.0 nM 4.48 Inhibition of homogeneously purified recombinant Myc bHLH-LZ domain (unknown ori... -
Protein skinhead-1 IC50 = 48500.0 nM 4.31 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -
Daudi IC50 = 56000.0 nM 4.25 Cytotoxicity against human Daudi cells assessed as growth inhibition after 3 to ... 23177256
Protein skinhead-1 IC50 = 65500.0 nM 4.18 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -

Literature References

PubMed DOI Target Context # Activities
23177256 10.1016/j.bmcl.2012.10.013 Myc proto-oncogene protein 4
23177256 10.1016/j.bmcl.2012.10.013 Unchecked 2
23177256 10.1016/j.bmcl.2012.10.013 Daudi 1
23177256 10.1016/j.bmcl.2012.10.013 HL-60 1
23177256 10.1016/j.bmcl.2012.10.013 Protein max 1
36209705 10.1016/j.ejmech.2022.114779 c-Myc/c-Max 1
38340508 10.1016/j.ejmech.2024.116194 HL-60 1
38340508 10.1016/j.ejmech.2024.116194 c-Myc/Max 1

Data from ChEMBL 36 via Core Engine