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Compound Detail

CHEMBL2441133

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CC1(C)CC(N=[N+]=[N-])C2=C(O1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441133
Phase Preclinical
Structure Type MOL
InChI Key HKJNKCAALJABOG-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.20
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 C15H13N3O3
MW 283.29
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.25

Activity Summary

IC50 10 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.83 5.5888 1480.0 8
Mus musculus
CHEMBL375
 IC50 5.38 5.38 4130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1480.0 nM 5.83 Cytotoxicity against human OVCAR8 cells overexpressing NQO1 assessed as reductio... 27341379
NON-PROTEIN TARGET IC50 = 1660.0 nM 5.78 Cytotoxicity against NQO1-deficient human HL60 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 2050.0 nM 5.69 Cytotoxicity against human SF295 cells overexpressing NQO1 assessed as reduction... 27341379
NON-PROTEIN TARGET IC50 = 2150.0 nM 5.67 Cytotoxicity against human PC3 cells overexpressing NQO1 assessed as reduction i... 27341379
NON-PROTEIN TARGET IC50 = 2720.0 nM 5.57 Cytotoxicity against human MDA-MB-435 cells overexpressing NQO1 assessed as redu... 27341379
NON-PROTEIN TARGET IC50 = 2960.0 nM 5.53 Cytotoxicity against human HCT116 cells expressing NQO1 assessed as reduction in... 27341379
NON-PROTEIN TARGET IC50 = 3670.0 nM 5.43 Cytotoxicity against NQO1-deficient chinese hamster V79 cells assessed as reduct... 27341379
Mus musculus IC50 = 4130.0 nM 5.38 Cytotoxicity against NQO1-deficient mouse L929 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 6110.0 nM 5.21 Cytotoxicity against NQO1-deficient human PBMC assessed as reduction in cell via... 27341379

Literature References

PubMed DOI Target Context # Activities
27341379 10.1016/j.ejmech.2016.06.019 NON-PROTEIN TARGET 8
27341379 10.1016/j.ejmech.2016.06.019 L929 3
27341379 10.1016/j.ejmech.2016.06.019 HL-60 2
27341379 10.1016/j.ejmech.2016.06.019 SF-295 2
27341379 10.1016/j.ejmech.2016.06.019 OVCAR-8 2
24074878 10.1016/j.bmc.2013.08.055 Trypanosoma cruzi 1
27341379 10.1016/j.ejmech.2016.06.019 Mus musculus 1

Data from ChEMBL 36 via Core Engine