Compound Detail
CHEMBL5575407
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O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C[C@H]4OCCO[C@@H]4C3)n2)cc1)Nc1ccc2c(c1)COC2=O
Basic Information
| ChEMBL ID | CHEMBL5575407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIETXPHJYADZRQ-DHIUTWEWSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
2.29
ALogP
11
HBA
2
HBD
140.3
PSA (Ų)
0.45
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.66 | 5.66 | 2210.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.61 | 5.61 | 2451.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.73 | 4.73 | 18510.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.66 | 4.66 | 22037.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase mTOR | IC50 | = | 8.5 | nM | 8.07 | Inhibition of mTOR (unknown origin) by Lance ultra assay | 38661655 |
| MCF7 | IC50 | = | 2210.0 | nM | 5.66 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 38661655 |
| HCT-116 | IC50 | = | 2451.0 | nM | 5.61 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 38661655 |
| CNE-2 | IC50 | = | 7000.0 | nM | 5.16 | Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... | 38661655 |
| HeLa | IC50 | = | 16400.0 | nM | 4.79 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 38661655 |
| MDA-MB-231 | IC50 | = | 18510.0 | nM | 4.73 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 38661655 |
| HepG2 | IC50 | = | 22037.0 | nM | 4.66 | 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 | 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