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Compound Detail

CHEMBL209560

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O=C1NC(=S)S/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1

Basic Information

ChEMBL ID CHEMBL209560
Phase Preclinical
Structure Type MOL
InChI Key HNUSJOUJWWUCHW-SDQBBNPISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

411.3
MW (Da)
4.11
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.35
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H7BrN2O4S2
MW 411.26
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.89

Activity Summary

IC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16789742 10.1021/jm0601598 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine