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Compound Detail

CHEMBL3739816

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c1ccc2[nH]c(-c3nc4ccccc4s3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3739816
Phase Preclinical
Structure Type MOL
InChI Key JHGJRAIQCJVGGZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
4.44
ALogP
2
HBA
1
HBD
28.7
PSA (Ų)
0.53
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 C15H10N2S
MW 250.33
Aromatic Rings 4
Heavy Atoms 18
NP-Likeness -1.67

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.03 5.03 9260.0 1
HeLa
CHEMBL399
 IC50 4.82 4.82 15210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 9260.0 nM 5.03 Cytotoxicity against human MCF7 cells assessed as cell death after 24 hrs by MTT... 26590102
HeLa IC50 = 15210.0 nM 4.82 Cytotoxicity against human HeLa cells assessed as cell death after 24 hrs by MTT... 26590102

Literature References

PubMed DOI Target Context # Activities
26590102 10.1016/j.bmcl.2015.10.087 MCF7 1
26590102 10.1016/j.bmcl.2015.10.087 HeLa 1
26590102 10.1016/j.bmcl.2015.10.087 Staphylococcus aureus 1
26590102 10.1016/j.bmcl.2015.10.087 Escherichia coli 1
26590102 10.1016/j.bmcl.2015.10.087 Bacillus subtilis 1
26590102 10.1016/j.bmcl.2015.10.087 Salmonella 1

Data from ChEMBL 36 via Core Engine