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Compound Detail

CHEMBL4850297

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COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850297
Phase Preclinical
Structure Type MOL
InChI Key DCZQJUHUIQZOIB-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

563.7
MW (Da)
4.28
ALogP
8
HBA
1
HBD
96.9
PSA (Ų)
0.41
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 C30H37N5O4S
MW 563.72
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.29

Activity Summary

IC50 5 meas. best 9.5
Ki 1 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 Ki 11.0 11.0 0.0 1
PI3-kinase p110-delta/p85-alpha
CHEMBL2111432
 IC50 9.5 9.5 0.3 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 6.4 6.4 398.1 1
PI3K p110 beta/p85 alpha
CHEMBL3038510
 IC50 6.1 6.1 794.3 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.6 5.6 2511.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.61 mL.min-1.kg-1 Rattus norvegicus
CL 2.28 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 = 0.01 nM 11.0 Inhibition of recombinant human N-terminal His6-tagged full length P110delta/ful... 34510892
PI3-kinase p110-delta/p85-alpha IC50 = 0.3162 nM 9.5 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 = 398.11 nM 6.4 Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... 34510892
PI3K p110 beta/p85 alpha IC50 = 794.33 nM 6.1 Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full... 34510892
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 2511.89 nM 5.6 Inhibition of recombinant human N-terminal His6-tagged full length P120gamma exp... 34510892

Literature References

PubMed DOI Target Context # Activities
34510892 10.1021/acs.jmedchem.1c01102 Unchecked 4
34510892 10.1021/acs.jmedchem.1c01102 PI3-kinase p110-delta/p85-alpha 2
34510892 10.1021/acs.jmedchem.1c01102 ADMET 2
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 No relevant target 1

Data from ChEMBL 36 via Core Engine