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Compound Detail

CHEMBL4064278

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O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccsc1)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064278
Phase Preclinical
Structure Type MOL
InChI Key BNHRYSLGCVYFJF-SOFGYWHQSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
5.23
ALogP
6
HBA
0
HBD
53.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16N2O3S
MW 400.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.58

Activity Summary

IC50 3 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.28 5.28 5300.0 1
HCT-116
CHEMBL394
 IC50 4.91 4.91 12200.0 1
Huh-7
CHEMBL614039
 IC50 4.65 4.65 22600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5300.0 nM 5.28 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046
HCT-116 IC50 = 12200.0 nM 4.91 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
Huh-7 IC50 = 22600.0 nM 4.65 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 28219046

Literature References

PubMed DOI Target Context # Activities
28219046 10.1016/j.ejmech.2017.02.002 Huh-7 1
28219046 10.1016/j.ejmech.2017.02.002 MCF7 1
28219046 10.1016/j.ejmech.2017.02.002 HCT-116 1
28219046 10.1016/j.ejmech.2017.02.002 Unchecked 1

Data from ChEMBL 36 via Core Engine