Compound Detail
CHEMBL4165185
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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)(C)C)CC3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4165185 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZVZXEXBPBANNT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
580.8
MW (Da)
3.71
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 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 | 8.1 | 8.1 | 7.9 | 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 | = | 0.02512 | 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 | = | 7.943 | nM | 8.1 | Inhibition of PI3Kdelta in human whole blood assessed as reduction in cytostim-s... | 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 | 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