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Compound Detail

CHEMBL4090194

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COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccsc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090194
Phase Preclinical
Structure Type MOL
InChI Key XBAKTNXWXXPREA-CSKARUKUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.51
ALogP
6
HBA
0
HBD
53.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N2O3S
MW 416.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.8 5.8 1600.0 1
MCF7
CHEMBL387
 IC50 5.55 5.55 2800.0 1
Huh-7
CHEMBL614039
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1600.0 nM 5.8 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
MCF7 IC50 = 2800.0 nM 5.55 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046
Huh-7 IC50 = 2900.0 nM 5.54 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