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Compound Detail

CHEMBL239374

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Cc1ccc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)cc1

Basic Information

ChEMBL ID CHEMBL239374
Phase Preclinical
Structure Type MOL
InChI Key WBKNJNSJKXANLP-WQRHYEAKSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.45
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O3S2
MW 410.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
IC50 8.05 7.74 8.8 2
Neutrophil
CHEMBL613710
IC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
17095227 10.1016/j.bmcl.2006.10.080 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
17095227 10.1016/j.bmcl.2006.10.080 Neutrophil 1
17095227 10.1016/j.bmcl.2006.10.080 Unchecked 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