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Compound Detail

CHEMBL4169192

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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169192
Phase Preclinical
Structure Type MOL
InChI Key OMJVGJZYPBGJNW-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

566.7
MW (Da)
3.32
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38N6O4S
MW 566.73
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.79

Activity Summary

IC50 5 meas. best 8.9
Ki 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 10.4 10.4 0.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.9 8.9 1.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.9 7.9 12.6 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.6 5.6 2511.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.3 5.3 5011.9 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.46 mL.min-1.kg-1 Rattus norvegicus
CL 0.4 mL.min-1.kg-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 Ki = 0.03981 nM 10.4 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
PI3-kinase p110-delta/p85-alpha IC50 = 1.259 nM 8.9 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 12.59 nM 7.9 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 2511.89 nM 5.6 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 5011.87 nM 5.3 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892
PI3K p110 beta/p85 alpha IC50 = 10000.0 nM 5.0 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892

Literature References

PubMed DOI Target Context # Activities
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-delta/p85-alpha 2
34510892 10.1021/acs.jmedchem.1c01102 ADMET 2
29259734 10.1021/acsmedchemlett.7b00448 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
29259734 10.1021/acsmedchemlett.7b00448 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
29259734 10.1021/acsmedchemlett.7b00448 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
29259734 10.1021/acsmedchemlett.7b00448 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-alpha/p85-alpha 1
34510892 10.1021/acs.jmedchem.1c01102 PI3K p110 beta/p85 alpha 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
34510892 10.1021/acs.jmedchem.1c01102 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
34510892 10.1021/acs.jmedchem.1c01102 Unchecked 1
34510892 10.1021/acs.jmedchem.1c01102 No relevant target 1

Data from ChEMBL 36 via Core Engine