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Compound Detail

CHEMBL1534034

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O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1534034
Phase Preclinical
Structure Type MOL
InChI Key WQZYYJRVBIQUGH-UHFFFAOYSA-N

Known Names

NSC-60340
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

497.5
MW (Da)
2.80
ALogP
8
HBA
4
HBD
150.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N7O4
MW 497.52
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.12

Activity Summary

IC50 11 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.67 5.59 2165.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.31 5.31 4880.0 1
RPMI-8226
CHEMBL614882
 IC50 5.14 5.14 7200.0 1
NCI-H929
CHEMBL4296391
 IC50 4.86 4.86 13900.0 1
HL-60
CHEMBL383
 IC50 4.44 4.44 36500.0 1
SK-UT-1
CHEMBL2366316
 IC50 4.26 4.26 55300.0 1
Unchecked
CHEMBL612545
 IC50 4.2 4.2 62800.0 1
MCF7
CHEMBL387
 IC50 4.16 4.16 68500.0 1
KG-1a
CHEMBL4296453
 IC50 4.13 4.13 73800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin-conjugating enzyme E2 N IC50 = 2165.0 nM 5.67 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 3107.0 nM 5.51 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Bcl-2-related protein A1 IC50 = 4880.0 nM 5.31 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
RPMI-8226 IC50 = 7200.0 nM 5.14 Cytotoxicity against human RPMI8226 cells assessed as reduction in cell viabilit... -
NCI-H929 IC50 = 13900.0 nM 4.86 Cytotoxicity against human NCI-H929 cells assessed as reduction in cell viabilit... -
HL-60 IC50 = 36500.0 nM 4.44 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... -
SK-UT-1 IC50 = 55300.0 nM 4.26 Cytotoxicity against human SK-UT-1 cells assessed as reduction in cell viability... -
Unchecked IC50 = 62800.0 nM 4.2 Cytotoxicity against human Flow 2000 cells assessed as reduction in cell viabili... -
MCF7 IC50 = 68500.0 nM 4.16 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... -
KG-1a IC50 = 73800.0 nM 4.13 Cytotoxicity against human KG1a cells assessed as reduction in cell viability in... -

Literature References

PubMed DOI Target Context # Activities
22421021 10.1016/j.bmcl.2012.02.020 Nucleic Acid 3
28650638 10.1021/acs.jmedchem.7b00453 Unchecked 1

Data from ChEMBL 36 via Core Engine