Compound Detail
CHEMBL4531499
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COc1ncc(-c2cc(O[C@@H]3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4531499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMZOQFREGVBPSH-GOSISDBHSA-N |
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
4.26
ALogP
8
HBA
1
HBD
112.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3K p110 beta/p85 alpha CHEMBL3038510 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| PI3-kinase p110-delta/p85-alpha CHEMBL2111432 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.12 | 8.56 | 0.8 | 2 |
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 520.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3169.0 | ng.hr.mL-1 | Mus musculus |
| CL | 16.02 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2715.03 | nM | Mus musculus |
| F | 58.7 | % | Mus musculus |
| T1/2 | 0.36 | hr | Mus musculus |
| T1/2 | 4.08 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3K p110 beta/p85 alpha | IC50 | = | 0.34 | nM | 9.47 | Inhibition of recombinant human N-terminal FLAG-tagged full-length p110beta/huma... | 31335136 |
| PI3-kinase p110-delta/p85-alpha | IC50 | = | 0.35 | nM | 9.46 | Inhibition of recombinant human N-terminal GST-tagged full-length p110delta/huma... | 31335136 |
| Unchecked | IC50 | = | 0.76 | nM | 9.12 | Kinase Assay : The Kinase-Glo Kinase Assay Kit was purchased from Promega. All ... | - |
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 0.88 | nM | 9.06 | Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/hum... | 31335136 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant human N-terminal His-tagged full-length p120gamma expr... | 31335136 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Antifibrotic activity against mouse Mlg2908 cells assessed as reduction in cell ... | 31335136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31335136 | 10.1021/acs.jmedchem.9b00969 | ADMET | 10 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | Unchecked | 5 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | PI3K p110 beta/p85 alpha | 1 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | PI3-kinase p110-delta/p85-alpha | 1 |
Data from ChEMBL 36 via Core Engine