Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL208977

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])o3)o2)S1

Basic Information

ChEMBL ID CHEMBL208977
Phase Preclinical
Structure Type MOL
InChI Key FHOWHRLSXRJEGB-UITAMQMPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
2.77
ALogP
7
HBA
1
HBD
115.6
PSA (Ų)
0.53
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 C12H6N2O6S
MW 306.26
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.50

Activity Summary

IC50 2 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
IC50 4.7 4.7 20000.0 2

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 alpha isoform 1
16789742 10.1021/jm0601598 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
25050878 10.1016/j.ejmech.2014.07.056 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1

Data from ChEMBL 36 via Core Engine