Compound Detail
CHEMBL5576014
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)CCN1Cc2cc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)ccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL5576014 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXGIDQGCEMIEEX-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
2.37
ALogP
10
HBA
2
HBD
128.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.61 | 6.61 | 246.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 5.67 | 5.67 | 2120.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.3 | 5.3 | 5030.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.26 | 5.26 | 5460.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.0 | 5.0 | 10040.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.91 | 4.91 | 12440.0 | 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 | = | 246.0 | nM | 6.61 | Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay | 38661655 |
| MCF7 | IC50 | = | 780.0 | nM | 6.11 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38661655 |
| CNE-2 | IC50 | = | 2120.0 | nM | 5.67 | Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... | 38661655 |
| HeLa | IC50 | = | 5030.0 | nM | 5.3 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 38661655 |
| MDA-MB-231 | IC50 | = | 5460.0 | nM | 5.26 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38661655 |
| HCT-116 | IC50 | = | 10040.0 | nM | 5.0 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38661655 |
| HepG2 | IC50 | = | 12440.0 | nM | 4.91 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 38661655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38661655 | 10.1021/acs.jmedchem.4c00173 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | Serine/threonine-protein kinase mTOR | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | MCF7 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | MDA-MB-231 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | HepG2 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | HeLa | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | HCT-116 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | CNE-2 | 1 |
| 38661655 | 10.1021/acs.jmedchem.4c00173 | L02 | 1 |
Data from ChEMBL 36 via Core Engine