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Compound Detail

CHEMBL4071580

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CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CCOCC4)c4c(N)ncnn34)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071580
Phase Preclinical
Structure Type MOL
InChI Key BYWWTRGEAVDHNY-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
2.86
ALogP
9
HBA
1
HBD
106.8
PSA (Ų)
0.47
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 C26H30N8O2
MW 486.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.39

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.7 8.225 2.0 4
B-cell
CHEMBL614701
 IC50 8.66 8.66 2.2 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 = 2.0 nM 8.7 ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Prox... -
B-cell IC50 = 2.2 nM 8.66 Antiproliferative activity against human B cells after 72 hrs by [3H]thymidine i... 28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.4 nM 8.62 Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated fo... 28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 4.0 nM 8.4 Inhibition of PI3Kdelta in human whole blood assessed as suppression of CD69 exp... 28108251
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 66.0 nM 7.18 Inhibition of PI3Kdelta in BCR-stimulated human B cells assessed as suppression ... 28108251

Literature References

PubMed DOI Target Context # Activities
28108251 10.1016/j.bmcl.2017.01.016 Unchecked 3
28108251 10.1016/j.bmcl.2017.01.016 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 3
28108251 10.1016/j.bmcl.2017.01.016 B-cell 1

Data from ChEMBL 36 via Core Engine