Compound Detail
CHEMBL4170075
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COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2F)c1
Basic Information
| ChEMBL ID | CHEMBL4170075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKJKJYJADVPJEV-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
602.7
MW (Da)
3.59
ALogP
9
HBA
1
HBD
100.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.8
Ki 1 meas. best 10.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | Ki | 10.2 | 10.2 | 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 | 5.9 | 5.9 | 1258.9 | 1 |
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.46 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.47 | 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 | = | 0.0631 | nM | 10.2 | 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 | = | 1258.93 | nM | 5.9 | Inhibition of recombinant human N-terminal His6-tagged full length P110alpha/ful... | 34510892 |
| PI3K p110 beta/p85 alpha | IC50 | = | 5011.87 | nM | 5.3 | 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 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