Compound Detail
CHEMBL3121315
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COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1N(C)S(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL3121315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTSQQFLDSUTAMR-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
4.14
ALogP
8
HBA
1
HBD
120.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.5 | 4.95 | 3162.3 | 4 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Phosphatidylinositol 4-kinase alpha CHEMBL3667 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of PI3Kalpha (1 to 1068)/6xHis-tagged p85 (1 to 724) (unknown origin)... | 23944386 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of PI3Kgamma (2 to 1102) (unknown origin) using diC8-PIP2 as substrat... | 23944386 |
| Phosphatidylinositol 4-kinase alpha | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of GST-tagged PI4K-alpha (1 to 2044) (unknown origin) using D-myo-pho... | 23944386 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of 6xHis-tagged PI4K-beta (13 to 828) 316 to 330 deletion mutant (unk... | 23944386 |
| Unchecked | IC50 | = | 15848.93 | nM | 4.8 | Inhibition of PI3Kdelta (1 to 1044)/6xHis-tagged p85 (1 to 724) (unknown origin)... | 23944386 |
| Unchecked | IC50 | = | 31622.78 | nM | 4.5 | Inhibition of PI3Kbeta (1 to 1070)/6xHis-tagged p85 (1 to 724) (unknown origin) ... | 23944386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23944386 | 10.1021/jm400781h | Unchecked | 4 |
| 23944386 | 10.1021/jm400781h | Hepatitis C virus | 1 |
| 23944386 | 10.1021/jm400781h | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 23944386 | 10.1021/jm400781h | Phosphatidylinositol 4-kinase alpha | 1 |
Data from ChEMBL 36 via Core Engine