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Compound Detail

CHEMBL4127570

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Cc1c(F)cccc1NCc1cc(C(=O)NCCN(C)C)cc2ncc(N3CCOCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127570
Phase Preclinical
Structure Type MOL
InChI Key RENMFICGXZWWQK-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
2.82
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.53
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 C25H31FN6O2
MW 466.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.91

Activity Summary

Kd 5 meas. best 9.7
IC50 2 meas. best 8.05

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 8.05 8.05 9.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 6.49 6.49 324.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 5.72 5.72 1905.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.18 5.18 6607.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.75 4.75 17783.0 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 = 9.0 nM 8.05 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 = 9.0 nM 8.05 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 = 324.0 nM 6.49 Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 1905.0 nM 5.72 Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 6607.0 nM 5.18 Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expresse... 28835784
Serine/threonine-protein kinase mTOR Kd = 17783.0 nM 4.75 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