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Compound Detail

CHEMBL3970860

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Cc1nc2c(C(=O)O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970860
Phase Preclinical
Structure Type MOL
InChI Key DKTMKUHYROTKCJ-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
3.49
ALogP
6
HBA
1
HBD
80.0
PSA (Ų)
0.68
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 C21H21F3N4O3
MW 434.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.44

Activity Summary

Kd 10 meas. best 8.85
IC50 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 8.85 8.85 1.4 1
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta
CHEMBL5554
 Kd 8.85 8.85 1.4 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 6.76 6.76 174.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.5 6.395 316.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.87 5.87 1349.0 1
Unchecked
CHEMBL612545
 Kd 5.87 5.87 1349.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.28 5.28 5248.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.89 4.89 12882.0 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 = 1.4 nM 8.85 Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian... 27994725
Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta Kd = 1.4 nM 8.85 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 174.0 nM 6.76 Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 174.0 nM 6.76 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 316.0 nM 6.5 Inhibition of PI3Kbeta in human PC3 cells assessed as suppression of AKT phospho... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 513.0 nM 6.29 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 = 1349.0 nM 5.87 Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia... 27994725
Unchecked Kd = 1349.0 nM 5.87 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 5248.0 nM 5.28 Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 5248.0 nM 5.28 KINOMEscan Enzyme Binding Assays: Kinase enzyme binding affinities of compounds ... -
Serine/threonine-protein kinase mTOR Kd = 12882.0 nM 4.89 Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex... 27994725
Serine/threonine-protein kinase mTOR Kd = 12882.0 nM 4.89 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