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Compound Detail

CHEMBL4175571

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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175571
Phase Preclinical
Structure Type MOL
InChI Key AKFDATPUGCDDEH-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

598.8
MW (Da)
3.84
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39FN6O4S
MW 598.75
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.87

Activity Summary

IC50 5 meas. best 9.1
Ki 1 meas. best 10.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 10.6 10.6 0.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.1 9.1 0.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.6 8.6 2.5 1
PI3-kinase p110-alpha/p85-alpha
CHEMBL2111367
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.7 5.7 1995.3 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 5.4 5.4 3981.1 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.37 mL.min-1.kg-1 Rattus norvegicus
CL 0.31 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 = 0.02512 nM 10.6 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
PI3-kinase p110-delta/p85-alpha IC50 = 0.7943 nM 9.1 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 2.512 nM 8.6 Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... 34510892
PI3-kinase p110-alpha/p85-alpha IC50 = 794.33 nM 6.1 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1995.26 nM 5.7 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892
PI3K p110 beta/p85 alpha IC50 = 3981.07 nM 5.4 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