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Compound Detail

CHEMBL4764484

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COC(=O)N1CC[C@](CO)(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764484
Phase Preclinical
Structure Type MOL
InChI Key XLJIDGVINVIZPC-IBGZPJMESA-N
5
Targets
6
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
-0.03
ALogP
11
HBA
3
HBD
151.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N8O4
MW 430.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 7.04
Ki 3 meas. best 10.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 Ki 10.72 10.72 0.0 2
PI3K p110 beta/p85 alpha
CHEMBL3038510
 Ki 8.77 8.77 1.7 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.04 7.04 91.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.75 5.75 1800.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 5.64 5.64 2300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PI3-kinase p110-alpha/p85-alpha Ki = 0.019 nM 10.72 Inhibition of recombinant human full-length PI3K p110alpha/p85alpha (322 to 600)... 33356246
PI3-kinase p110-alpha/p85-alpha Ki = 0.019 nM 10.72 Biochemical Assay: The biochemical assays of kinase activity of full-length PI3K... -
PI3K p110 beta/p85 alpha Ki = 1.7 nM 8.77 Inhibition of recombinant human PI3K p110beta/p85alpha using phosphatidylinosito... 33356246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 91.0 nM 7.04 Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged... 33356246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1800.0 nM 5.75 Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged... 33356246
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2300.0 nM 5.64 Inhibition of recombinant human N-terminal Myr signal and C-terminal Flag-tagged... 33356246

Literature References

PubMed DOI Target Context # Activities
33356246 10.1021/acs.jmedchem.0c01652 No relevant target 2
33356246 10.1021/acs.jmedchem.0c01652 ADMET 2
33356246 10.1021/acs.jmedchem.0c01652 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
33356246 10.1021/acs.jmedchem.0c01652 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
33356246 10.1021/acs.jmedchem.0c01652 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
33356246 10.1021/acs.jmedchem.0c01652 PI3-kinase p110-alpha/p85-alpha 1
33356246 10.1021/acs.jmedchem.0c01652 PI3K p110 beta/p85 alpha 1
33356246 10.1021/acs.jmedchem.0c01652 PI3-kinase p110-delta/p85-alpha 1

Data from ChEMBL 36 via Core Engine