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Compound Detail

CHEMBL1652081

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O=C1c2ccccc2C(=O)c2c1ccc1nc(-c3ccc(O)cc3)[nH]c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652081
Phase Preclinical
Structure Type MOL
InChI Key QNKQRHGAMGCRIT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
3.71
ALogP
4
HBA
2
HBD
83.0
PSA (Ų)
0.49
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 C21H12N2O3
MW 340.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.09

Activity Summary

IC50 1 meas. best 4.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SF-295
CHEMBL614908
 IC50 4.83 4.83 14690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SF-295 IC50 = 14690.0 nM 4.83 Cytotoxicity against human SF295 cells after 72 hrs by MTT assay 21115213

Literature References

PubMed DOI Target Context # Activities
21115213 10.1016/j.ejmech.2010.11.006 HL-60 3
21115213 10.1016/j.ejmech.2010.11.006 MDA-MB-435 3
21115213 10.1016/j.ejmech.2010.11.006 HCT-8 3
21115213 10.1016/j.ejmech.2010.11.006 SF-295 3
21115213 10.1016/j.ejmech.2010.11.006 PBMC 1

Data from ChEMBL 36 via Core Engine