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Compound Detail

CHEMBL4161864

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O=C1NC(=S)S/C1=C\c1c[nH]c2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161864
Phase Preclinical
Structure Type MOL
InChI Key NMPUBLCCXWRDAV-KMKOMSMNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

339.2
MW (Da)
3.42
ALogP
3
HBA
2
HBD
44.9
PSA (Ų)
0.62
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 C12H7BrN2OS2
MW 339.24
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.40

Activity Summary

IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.44 5.44 3650.0 1
T47D
CHEMBL614361
 IC50 4.93 4.93 11720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3650.0 nM 5.44 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28531811
T47D IC50 = 11720.0 nM 4.93 Cytotoxicity against human T47D cells assessed as reduction in cell viability af... 28531811

Literature References

PubMed DOI Target Context # Activities
28531811 10.1016/j.ejmech.2017.05.012 Calf thymus DNA 4
28531811 10.1016/j.ejmech.2017.05.012 HL-60 1
28531811 10.1016/j.ejmech.2017.05.012 K562 1
28531811 10.1016/j.ejmech.2017.05.012 T47D 1
28531811 10.1016/j.ejmech.2017.05.012 MCF7 1

Data from ChEMBL 36 via Core Engine