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Compound Detail

CHEMBL4129223

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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 CHEMBL4129223
Phase Preclinical
Structure Type MOL
InChI Key ZTTPIMYWVRADFY-HNNXBMFYSA-N
4
Targets
4
Activities
1
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 4 meas. best 6.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 Kd 6.69 6.69 204.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Kd 5.54 5.54 2851.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Kd 4.99 4.99 10192.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Kd 4.85 4.85 14232.0 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 = 204.0 nM 6.69 Binding affinity to wild-type human PIK3Cbeta (P118 to S1070 residues) expressed... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Kd = 2851.0 nM 5.54 Binding affinity to wild-type human PIK3Cgamma (S144 to A1102 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Kd = 10192.0 nM 4.99 Binding affinity to wild-type human PIK3Cdelta (R108 to Q1044 residues) expresse... 28835784
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Kd = 14232.0 nM 4.85 Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expresse... 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