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Compound Detail

CHEMBL4127425

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CNCCNC(=O)c1cc(C(C)Nc2cccc(F)c2)c2nc(N3CCOCC3)cnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127425
Phase Preclinical
Structure Type MOL
InChI Key MUSGURQXGKSPBK-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
2.73
ALogP
7
HBA
3
HBD
91.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29FN6O2
MW 452.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

Kd 5 meas. best 9.7
IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 9.7 9.7 0.2 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 8.22 8.185 6.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 7.17 7.17 68.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 6.08 6.08 832.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.74 5.74 1820.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.63 4.63 23442.0 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 = 0.2 nM 9.7 Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 6.0 nM 8.22 Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphory... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 7.0 nM 8.15 Inhibition of PI3Kbeta in human PC3 cells assessed as reduction in AKT phosphory... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 68.0 nM 7.17 Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 832.0 nM 6.08 Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 1820.0 nM 5.74 Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expresse... 28835784
Serine/threonine-protein kinase mTOR Kd = 23442.0 nM 4.63 Binding affinity to wild-type human MTOR (L1382 to W2549 residues) expressed in ... 28835784

Literature References

PubMed DOI Target Context # Activities
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 3
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
28835784 10.1021/acsmedchemlett.7b00254 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
28835784 10.1021/acsmedchemlett.7b00254 Serine/threonine-protein kinase mTOR 1

Data from ChEMBL 36 via Core Engine