Compound Detail
CHEMBL4443519
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COc1ncc(-c2cc(OCCN(C)C)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4443519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTKNTUYEJKSRDB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.03
ALogP
8
HBA
1
HBD
106.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha CHEMBL2111367 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.21 | 7.275 | 6.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PI3-kinase p110-alpha/p85-alpha | IC50 | = | 5.3 | nM | 8.28 | Inhibition of recombinant human N-terminal FLAG-tagged full-length p110alpha/hum... | 31335136 |
| Unchecked | IC50 | = | 6.1 | nM | 8.21 | Kinase Assay : The Kinase-Glo Kinase Assay Kit was purchased from Promega. All ... | - |
| Unchecked | IC50 | = | 460.0 | nM | 6.34 | 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 | 2 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | PI3-kinase p110-alpha/p85-alpha | 1 |
| 31335136 | 10.1021/acs.jmedchem.9b00969 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine