Compound Detail
CHEMBL4866896
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COc1ccc2cc1C(=O)NCc1ccc(s1)-c1ncnc3cc(sc13)-c1cnc(OC)c(c1)NS2(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4866896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTSRRTDSNYXRJQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
4.54
ALogP
10
HBA
2
HBD
132.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 7.18 | 7.18 | 65.7 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 5.25 | 5.25 | 5570.0 | 1 |
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 | = | 6.91 | nM | 8.16 | Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay | 34795869 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 65.7 | nM | 7.18 | Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hr... | 34795869 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 5570.0 | nM | 5.25 | Inhibition of mTOR (unknown origin) by LanthaScreen assay | 34795869 |
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 |
Data from ChEMBL 36 via Core Engine