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Compound Detail

CHEMBL4173087

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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173087
Phase Preclinical
Structure Type MOL
InChI Key HCJMENULUKECRL-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

584.7
MW (Da)
3.45
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.41
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 C29H37FN6O4S
MW 584.72
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.99

Activity Summary

IC50 5 meas. best 8.8
Ki 1 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 10.3 10.3 0.1 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 8.8 8.8 1.6 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.5 8.5 3.2 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 5.8 5.8 1584.9 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.4 5.4 3981.1 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.1 5.1 7943.3 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 = 0.05012 nM 10.3 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
PI3-kinase p110-delta/p85-alpha IC50 = 1.585 nM 8.8 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 3.162 nM 8.5 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 1584.89 nM 5.8 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 3981.07 nM 5.4 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892
PI3K p110 beta/p85 alpha IC50 = 7943.28 nM 5.1 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