Compound Detail
CHEMBL374066
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O=C(NCC(=O)N1CCOCCOCCN(C(=O)CNC(=O)OCc2ccccc2)CCOCCOCC1)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL374066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCNUZDQKESBVEX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
644.7
MW (Da)
1.58
ALogP
10
HBA
2
HBD
154.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against HeLa cells after 72 hrs by MTT assay | 17300184 |
| SW-620 | IC50 | = | 40000.0 | nM | 4.4 | Antiproliferative activity against SW620 cells after 72 hrs by MTT assay | 17300184 |
| MCF7 | IC50 | = | 44000.0 | nM | 4.36 | Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay | 17300184 |
| MIA PaCa-2 | IC50 | = | 71000.0 | nM | 4.15 | Antiproliferative activity against MiaPaCa2 cells after 72 hrs by MTT assay | 17300184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17300184 | 10.1021/jm061162u | HeLa | 1 |
| 17300184 | 10.1021/jm061162u | MIA PaCa-2 | 1 |
| 17300184 | 10.1021/jm061162u | SW-620 | 1 |
| 17300184 | 10.1021/jm061162u | MCF7 | 1 |
| 17300184 | 10.1021/jm061162u | NCI-H460 | 1 |
| 21628081 | 10.1016/j.ejmech.2011.05.009 | Bacillus subtilis | 1 |
Data from ChEMBL 36 via Core Engine