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

CHEMBL3704701

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
Cc1nc(-c2cn3c(n2)-c2cc([C@H](C)N4CCN(C(C)(C)C)CC4)ncc2OCC3)n(C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3704701
Phase Preclinical
Structure Type MOL
InChI Key DKDCWBXTCFPFMR-SFHVURJKSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
3.96
ALogP
9
HBA
0
HBD
77.1
PSA (Ų)
0.56
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 C26H38N8O
MW 478.65
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.19

Activity Summary

IC50 3 meas. best 8.72
Ki 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.72 8.33 1.9 3
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 8.72 8.72 1.9 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 = 1.92 nM 8.72 Inhibition Assay: PI3K enzymatic activity was assayed by measuring the amount of... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.9 nM 8.72 Inhibition of PI3Kdelta (unknown origin) 30582813
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 1.9 nM 8.72 Binding affinity to PI3Kdelta (unknown origin) 28947940
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 28.0 nM 7.55 Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 exp... 28947940

Literature References

PubMed DOI Target Context # Activities
28947940 10.1021/acsmedchemlett.7b00170 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 2
28947940 10.1021/acsmedchemlett.7b00170 Unchecked 2
28947940 10.1021/acsmedchemlett.7b00170 ADMET 1
30582813 10.1021/acs.jmedchem.8b01298 Unchecked 1
30582813 10.1021/acs.jmedchem.8b01298 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine