Compound Detail
CHEMBL4869696
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COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ncnc3cc-2sc13
Basic Information
| ChEMBL ID | CHEMBL4869696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAYLCUTUNZYVAU-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.47
ALogP
8
HBA
2
HBD
123.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 7.78 | 7.78 | 16.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.78 | 7.78 | 16.8 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 6.55 | 6.55 | 279.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 16.77 | nM | 7.78 | Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay | 34795869 |
| Unchecked | IC50 | = | 16.8 | nM | 7.78 | Inhibition of PI3K (unknown origin) | 38164076 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 279.0 | nM | 6.55 | Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hr... | 34795869 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 279.0 | nM | 6.55 | Inhibition of PIM1 (unknown origin) | 38164076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34795869 | 10.1021/acsmedchemlett.1c00412 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 34795869 | 10.1021/acsmedchemlett.1c00412 | Serine/threonine-protein kinase mTOR | 1 |
| 34795869 | 10.1021/acsmedchemlett.1c00412 | Serine/threonine-protein kinase pim-1 | 1 |
| 38164076 | 10.1021/acs.jmedchem.3c01802 | Serine/threonine-protein kinase pim-1 | 1 |
| 38164076 | 10.1021/acs.jmedchem.3c01802 | Unchecked | 1 |
| 38164076 | 10.1021/acs.jmedchem.3c01802 | Serine/threonine-protein kinase mTOR | 1 |
Data from ChEMBL 36 via Core Engine