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Compound Detail

CHEMBL4164979

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CCS(=O)(=O)c1ccc(OC)c(Nc2nc(-c3cccc(-c4ccccn4)c3)co2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164979
Phase Preclinical
Structure Type MOL
InChI Key FNRGHGGMYQPJJU-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.95
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O4S
MW 435.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

IC50 4 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 6.4 6.4 400.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.05 6.05 900.0 1
Mahlavu
CHEMBL4296473
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 400.0 nM 6.4 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 30108693
Hep 3B2 IC50 = 900.0 nM 6.05 Cytotoxicity against human Hep3B cells assessed as growth inhibition after 72 hr... 30108693
Mahlavu IC50 = 1100.0 nM 5.96 Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ... 30108693

Literature References

PubMed DOI Target Context # Activities
30108693 10.1039/C6MD00392C Huh-7 4
30108693 10.1039/C6MD00392C Hep 3B2 2
30108693 10.1039/C6MD00392C Mahlavu 1
30108693 10.1039/C6MD00392C Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine