Compound Detail
CHEMBL5399572
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COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(S(C)(=O)=O)CC3)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL5399572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KOBDMZOFSXEFLG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
726.9
MW (Da)
1.24
ALogP
14
HBA
0
HBD
142.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 64.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 115.8 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.3583 | hr | Rattus norvegicus |
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 | = | 1.2 | nM | 8.92 | 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 | = | 42.0 | nM | 7.38 | Inhibition of human PI3Kgamma expressed in baculovirus infected Sf21 insect cell... | 37736169 |
| HCT-116 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 37736169 |
| U-87 MG | IC50 | = | 1250.0 | nM | 5.9 | Antiproliferative activity against human U-87 MG cells assessed as inhibition of... | 37736169 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37736169 | 10.1021/acsmedchemlett.3c00287 | ADMET | 8 |
| 37736169 | 10.1021/acsmedchemlett.3c00287 | U-87 MG | 2 |
| 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 | 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