Compound Detail
CHEMBL5436787
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COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCN(C(=S)SCC(=O)N(C)C)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL5436787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXCSRHVITGYTRY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
606.7
MW (Da)
2.83
ALogP
11
HBA
0
HBD
92.1
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.69 | 5.69 | 2040.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.66 | 5.66 | 2200.0 | 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 | = | 1.8 | nM | 8.74 | Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residu... | 37736169 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | IC50 | = | 33.0 | nM | 7.48 | Inhibition of human PI3Kgamma expressed in baculovirus infected Sf21 insect cell... | 37736169 |
| U-87 MG | IC50 | = | 2040.0 | nM | 5.69 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 37736169 |
| HCT-116 | IC50 | = | 2200.0 | nM | 5.66 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 37736169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736169 | 10.1021/acsmedchemlett.3c00287 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 37736169 | 10.1021/acsmedchemlett.3c00287 | HCT-116 | 1 |
| 37736169 | 10.1021/acsmedchemlett.3c00287 | U-87 MG | 1 |
| 37736169 | 10.1021/acsmedchemlett.3c00287 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform | 1 |
| 37736169 | 10.1021/acsmedchemlett.3c00287 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | 1 |
| 37736169 | 10.1021/acsmedchemlett.3c00287 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | 1 |
Data from ChEMBL 36 via Core Engine