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Compound Detail

CHEMBL4286890

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COC(=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)c(-c2ccc(C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286890
Phase Preclinical
Structure Type MOL
InChI Key RQIVQXFEBIUJQL-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
4.64
ALogP
8
HBA
1
HBD
120.4
PSA (Ų)
0.29
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 C21H16N4O5
MW 404.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 9 meas. best 5.89
EC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Daudi
CHEMBL614281
 EC50 5.89 5.89 1300.0 1
Daudi
CHEMBL614281
 IC50 5.89 5.89 1280.0 1
HL-60
CHEMBL383
 EC50 5.46 5.46 3500.0 1
HL-60
CHEMBL383
 IC50 5.46 4.9133 3500.0 3
c-Myc/Max
CHEMBL3301395
 IC50 4.47 4.465 34000.0 2
Myc proto-oncogene protein
CHEMBL1250348
 IC50 4.46 4.46 34800.0 1
c-Myc/c-Max
CHEMBL4106127
 IC50 4.46 4.46 35000.0 1
Protein max
CHEMBL1250363
 IC50 4.22 4.22 60600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Daudi EC50 = 1300.0 nM 5.89 Antiproliferative activity against human Daudi assessed as inhibition of cell pr... 33569941
Daudi IC50 = 1280.0 nM 5.89 Antiproliferative activity against human Daudi cells assessed as reduction in ce... -
HL-60 EC50 = 3500.0 nM 5.46 Antiproliferative activity against (unknown origin) HL-60 assessed as inhibition... 33569941
HL-60 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human HL60 cells assessed as reduction in cel... -
HL-60 IC50 = 23000.0 nM 4.64 Cytotoxicity against human HL-60 cells measured after 72 hrs by MTT assay 33460833
HL-60 IC50 = 23000.0 nM 4.64 Inhibition of cell growth in human HL-60 cells incubated for 3 to 4 days by MTT ... 38340508
c-Myc/Max IC50 = 34000.0 nM 4.47 Inhibition of His6-tagged Max (151 residues)(unknown origin) expressed in bacter... 38340508
Myc proto-oncogene protein IC50 = 34800.0 nM 4.46 Binding affinity to recombinant His6-tagged bHLH-LZ domain of human Myc expresse... 30151079
c-Myc/Max IC50 = 34800.0 nM 4.46 Inhibition of His6-tagged homogeneously purified recombinant Myc bHLH-LZ domain ... -
c-Myc/c-Max IC50 = 35000.0 nM 4.46 Inhibition of Myc/Max (unknown origin) 33569941
Protein max IC50 = 60600.0 nM 4.22 Inhibition of His6-tagged Max (160 amino acids) (unknown origin) assessed as red... -

Literature References

PubMed DOI Target Context # Activities
30151079 10.1039/C8MD00273H Myc proto-oncogene protein 1
30151079 10.1039/C8MD00273H Unchecked 1
33460833 10.1016/j.ejmech.2020.113137 HL-60 1
33569941 10.1021/acs.jmedchem.0c01901 c-Myc/c-Max 1
33569941 10.1021/acs.jmedchem.0c01901 HL-60 1
33569941 10.1021/acs.jmedchem.0c01901 Daudi 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