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Compound Detail

CHEMBL4580436

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COc1ncc(-c2cc(OCCN3CCC(C(C)(C)O)CC3)c3c(c2F)COC3)cc1NS(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580436
Phase Preclinical
Structure Type MOL
InChI Key BMLKNOSLTGSVMD-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

523.6
MW (Da)
3.16
ALogP
8
HBA
2
HBD
110.2
PSA (Ų)
0.52
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34FN3O6S
MW 523.63
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.60

Activity Summary

IC50 5 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 7.6 7.6 25.1 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.2 6.2 631.0 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.7 5.7 1995.3 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.0 5.0 10000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 4.7 4.7 19952.6 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.5 mL.min-1.g-1 Rattus norvegicus
CL 0.9 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-delta/p85-alpha IC50 = 25.12 nM 7.6 Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 630.96 nM 6.2 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 31855425
PI3K p110 beta/p85 alpha IC50 = 1995.26 nM 5.7 Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/huma... 31855425
PI3-kinase p110-alpha/p85-alpha IC50 = 10000.0 nM 5.0 Inhibition of recombinant human full-length N-terminal His6-tagged p110alpha/hum... 31855425
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 19952.62 nM 4.7 Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma exp... 31855425

Literature References

PubMed DOI Target Context # Activities
31855425 10.1021/acs.jmedchem.9b01585 Unchecked 3
31855425 10.1021/acs.jmedchem.9b01585 ADMET 2
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-delta/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3-kinase p110-alpha/p85-alpha 1
31855425 10.1021/acs.jmedchem.9b01585 PI3K p110 beta/p85 alpha 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31855425 10.1021/acs.jmedchem.9b01585 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine