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Compound Detail

CHEMBL3613701

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NC(=O)c1cnc2ccc(-c3csc(NC(=S)Nc4ccccc4)n3)cc2c1Nc1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613701
Phase Preclinical
Structure Type MOL
InChI Key PBFLTRAISKHLPS-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

575.5
MW (Da)
6.77
ALogP
6
HBA
4
HBD
105.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H19BrN6OS2
MW 575.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.86

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
26256032 10.1016/j.ejmech.2015.07.030 MCF7 1
26256032 10.1016/j.ejmech.2015.07.030 Epidermal growth factor receptor 1
26256032 10.1016/j.ejmech.2015.07.030 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine