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Compound Detail

CHEMBL517968

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CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1N=[N+]=[N-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517968
Phase Preclinical
Structure Type MOL
InChI Key KTBBERAINMFOJN-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.81
ALogP
4
HBA
0
HBD
92.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3O3
MW 269.26
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.07

Activity Summary

IC50 10 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.65 5.4963 2230.0 8
Mus musculus
CHEMBL375
 IC50 5.43 5.43 3680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2230.0 nM 5.65 Cytotoxicity against NQO1-deficient human HL60 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 2520.0 nM 5.6 Cytotoxicity against human MDA-MB-435 cells overexpressing NQO1 assessed as redu... 27341379
NON-PROTEIN TARGET IC50 = 3040.0 nM 5.52 Cytotoxicity against human SF295 cells overexpressing NQO1 assessed as reduction... 27341379
NON-PROTEIN TARGET IC50 = 3160.0 nM 5.5 Cytotoxicity against NQO1-deficient human PBMC assessed as reduction in cell via... 27341379
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Cytotoxicity against human HCT116 cells expressing NQO1 assessed as reduction in... 27341379
NON-PROTEIN TARGET IC50 = 3530.0 nM 5.45 Cytotoxicity against human OVCAR8 cells overexpressing NQO1 assessed as reductio... 27341379
Mus musculus IC50 = 3680.0 nM 5.43 Cytotoxicity against NQO1-deficient mouse L929 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 4090.0 nM 5.39 Cytotoxicity against human PC3 cells overexpressing NQO1 assessed as reduction i... 27341379
NON-PROTEIN TARGET IC50 = 4200.0 nM 5.38 Cytotoxicity against NQO1-deficient chinese hamster V79 cells assessed as reduct... 27341379

Literature References

PubMed DOI Target Context # Activities
27341379 10.1016/j.ejmech.2016.06.019 NON-PROTEIN TARGET 8
18378461 10.1016/j.bmc.2008.03.032 Trypanosoma cruzi 1
27341379 10.1016/j.ejmech.2016.06.019 Mus musculus 1

Data from ChEMBL 36 via Core Engine