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Compound Detail

CHEMBL4098350

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O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1ccsc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098350
Phase Preclinical
Structure Type MOL
InChI Key ONZZJICNEHRGSF-VOTSOKGWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.89
ALogP
5
HBA
0
HBD
47.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15N3OS
MW 357.44
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.92

Activity Summary

IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.96 5.96 1100.0 1
MCF7
CHEMBL387
 IC50 5.82 5.82 1500.0 1
Huh-7
CHEMBL614039
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h... 28219046
MCF7 IC50 = 1500.0 nM 5.82 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 28219046
Huh-7 IC50 = 2200.0 nM 5.66 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