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Compound Detail

CHEMBL4127822

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C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4127822
Phase Preclinical
Structure Type MOL
InChI Key ZTTPIMYWVRADFY-OAHLLOKOSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
2.50
ALogP
7
HBA
3
HBD
99.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FN5O3
MW 439.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.67

Activity Summary

Kd 5 meas. best 8.52
IC50 2 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 8.52 8.52 3.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.36 7.335 44.0 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 5.96 5.96 1105.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.47 5.47 3412.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Kd 4.77 4.77 17128.0 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 = 3.0 nM 8.52 Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 44.0 nM 7.36 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 = 49.0 nM 7.31 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 = 1105.0 nM 5.96 Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 3412.0 nM 5.47 Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expresse... 28835784
Serine/threonine-protein kinase mTOR Kd = 17128.0 nM 4.77 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