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Compound Detail

CHEMBL2216856

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COc1ccc(-c2ccc3c(n2)N(C2=NC(=O)C(C)(C)S2)CCO3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2216856
Phase Preclinical
Structure Type MOL
InChI Key QGUMXKVMZZBUEL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
3.37
ALogP
7
HBA
0
HBD
73.2
PSA (Ų)
0.78
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 C20H21N3O4S
MW 399.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 27.0 nM 7.57 Inhibition of PI3Kdelta 22924688

Literature References

PubMed DOI Target Context # Activities
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine