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Compound Detail

CHEMBL3956037

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Cc1nc2c(N)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1CN1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956037
Phase Preclinical
Structure Type MOL
InChI Key BHDJOPWZGIPZLV-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
2.97
ALogP
9
HBA
2
HBD
87.2
PSA (Ų)
0.55
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31F3N8O
MW 504.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.67

Activity Summary

Kd 10 meas. best 9.4
IC50 2 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 9.4 9.4 0.4 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 9.4 9.4 0.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.77 7.725 17.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.7 7.7 20.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.37 5.37 4266.0 1
Unchecked
CHEMBL612545
 Kd 5.37 5.37 4266.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 4.91 4.91 12303.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.67 4.67 21380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform Kd = 0.4 nM 9.4 Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian... 27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta Kd = 0.4 nM 9.4 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 17.0 nM 7.77 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 20.0 nM 7.7 Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 20.0 nM 7.7 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 21.0 nM 7.68 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 4266.0 nM 5.37 Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia... 27994725
Unchecked Kd = 4266.0 nM 5.37 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 12303.0 nM 4.91 Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 12303.0 nM 4.91 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Serine/threonine-protein kinase mTOR Kd = 21380.0 nM 4.67 Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex... 27994725
Serine/threonine-protein kinase mTOR Kd = 21380.0 nM 4.67 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -

Literature References

PubMed DOI Target Context # Activities
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
27994725 10.1021/acsmedchemlett.6b00406 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine