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Compound Detail

CHEMBL4852863

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CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(N)c2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4852863
Phase Preclinical
Structure Type MOL
InChI Key QTUZUSSFUQCQFS-HNNXBMFYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.20
ALogP
8
HBA
3
HBD
127.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N8O
MW 412.46
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.97

Activity Summary

IC50 4 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.89 8.89 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.61 7.61 24.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.54 6.54 287.0 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.32 6.32 475.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-delta/p85-alpha IC50 = 1.3 nM 8.89 Inhibition of recombinant human full length His-tagged p110delta/p85alpha expres... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 24.7 nM 7.61 Inhibition of recombinant human full length His-tagged p110gamma expressed in ba... 34332211
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 287.0 nM 6.54 Inhibition of recombinant human full length His-tagged p110beta expressed in bac... 34332211
PI3-kinase p110-alpha/p85-alpha IC50 = 475.0 nM 6.32 Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85a... 34332211

Literature References

PubMed DOI Target Context # Activities
34332211 10.1016/j.bmc.2021.116312 SU-DHL-5 1
34332211 10.1016/j.bmc.2021.116312 MOLT-4 1
34332211 10.1016/j.bmc.2021.116312 PI3-kinase p110-alpha/p85-alpha 1
34332211 10.1016/j.bmc.2021.116312 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
34332211 10.1016/j.bmc.2021.116312 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34332211 10.1016/j.bmc.2021.116312 PI3-kinase p110-delta/p85-alpha 1
34332211 10.1016/j.bmc.2021.116312 Unchecked 1

Data from ChEMBL 36 via Core Engine