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Compound Detail

CHEMBL2171357

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CCc1noc(-c2cc3c(o2)C(=O)c2ccccc2C3=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2171357
Phase Preclinical
Structure Type MOL
InChI Key QTTBVKDJGZXCAD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
2.67
ALogP
6
HBA
0
HBD
86.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N2O4
MW 294.27
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.51

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 170.0 nM 6.77 Antihyperproliferative activity against human HaCaT cells after 48 hrs by phase ... 22845014

Literature References

PubMed DOI Target Context # Activities
22845014 10.1021/jm3009597 HaCaT 7
22845014 10.1021/jm3009597 NQO1 protein 1
22845014 10.1021/jm3009597 NADPH--cytochrome P450 reductase 1

Data from ChEMBL 36 via Core Engine