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Compound Detail

CHEMBL5748747

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C[C@@H]1COC(=O)N1c1cn2c(n1)-c1ccc(N[C@H](C(N)=O)C3CCC3)cc1OCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5748747
Phase Preclinical
Structure Type MOL
InChI Key XJWQCIXSLCHRNE-XIKOKIGWSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.35
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O4
MW 411.46
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.74

Activity Summary

Ki 6 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 Ki 9.02 9.02 0.9 1
Unchecked
CHEMBL612545
 Ki 9.02 9.02 0.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 Ki 6.54 6.345 286.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 Ki 6.54 6.345 286.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.949 nM 9.02 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform Ki = 0.949 nM 9.02 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 286.0 nM 6.54 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 286.0 nM 6.54 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform Ki = 708.0 nM 6.15 p110alpha (Alpha) PI3K Binding Assay: PI3K Binding assays are intended for deter... -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform Ki = 708.0 nM 6.15 Biochemical Inhibition Assay: The biochemical inhibition of four PI3K isoforms b... -

Data from ChEMBL 36 via Core Engine