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Compound Detail

CHEMBL3946307

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Cc1nc2c(-c3cnc[nH]3)cc(N3CCOCC3)nn2c1Nc1cccc(C(F)(F)F)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3946307
Phase Preclinical
Structure Type MOL
InChI Key RHNMDCDXJHDXEU-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
4.34
ALogP
7
HBA
2
HBD
83.4
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 C22H22F3N7O
MW 457.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.55

Activity Summary

Kd 5 meas. best 8.59
IC50 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 8.59 8.59 2.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.1 8.01 8.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.31 7.31 49.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 6.04 6.04 912.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.64 5.64 2291.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 5.33 5.33 4677.0 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 beta isoform Kd = 2.6 nM 8.59 Binding affinity to human PI3Kbeta (118 to 1070 residues) expressed in mammalian... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 8.0 nM 8.1 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 = 12.0 nM 7.92 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 = 49.0 nM 7.31 Binding affinity to human PI3Kdelta (108 to 1044 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 912.0 nM 6.04 Binding affinity to human PI3Kalpha (108 to 1068 residues) expressed in mammalia... 27994725
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 2291.0 nM 5.64 Binding affinity to human PI3Kgamma (144 to 1102 residues) expressed in mammalia... 27994725
Serine/threonine-protein kinase mTOR Kd = 4677.0 nM 5.33 Binding affinity to human MTOR (1382 to 2549 residues) expressed in mammalian ex... 27994725

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