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Compound Detail

CHEMBL1213117

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CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5ccccc5nc4N4CCN(C)CC4)c4ncnc(N)c34)cc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213117
Phase Preclinical
Structure Type MOL
InChI Key PROYLAOFEKHQGS-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

564.7
MW (Da)
3.99
ALogP
11
HBA
2
HBD
131.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N10OS
MW 564.68
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.71

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 9.0 9.0 1.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.64 7.64 23.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.73 6.4167 185.0 3
Unchecked
CHEMBL612545
 IC50 6.26 6.26 550.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.1 6.1 788.0 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 = 1.0 nM 9.0 Inhibition of p110delta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 1.0 nM 9.0 Inhibition of PI3Kdelta 22924688
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 23.0 nM 7.64 Inhibition of p110beta 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 185.0 nM 6.73 Inhibition of p110gamma 20081827
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 550.0 nM 6.26 Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α... -
Unchecked IC50 = 550.0 nM 6.26 Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 550.0 nM 6.26 Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α... -
Unchecked IC50 = 550.0 nM 6.26 Inhibition Assay: Class I PI3-Ks can be either purchased (p110α/p85α, p110β/p85α... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 788.0 nM 6.1 Inhibition of p110alpha 20081827

Literature References

PubMed DOI Target Context # Activities
22924688 10.1021/jm300847w Unchecked 3
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
20081827 10.1038/nchembio.293 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
22924688 10.1021/jm300847w Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine