Compound Detail
CHEMBL4752111
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CN(C)CCN1C(=O)c2cccc3c(N4CCN(C(=O)OC(C)(C)C)CC4)c([N+](=O)[O-])cc(c23)C1=O
Basic Information
| ChEMBL ID | CHEMBL4752111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJJYMLHTYRPKAK-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
2.96
ALogP
8
HBA
0
HBD
116.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.19
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 650.0 | nM | 6.19 | Antiproliferative activity against human SK-OV-3 cells by MTT assay | 33109400 |
| T-24 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity against human T-24 cells by MTT assay | 33109400 |
| SMMC-7721 | IC50 | = | 1050.0 | nM | 5.98 | Antiproliferative activity against human SMMC-7721 cells by MTT assay | 33109400 |
| A549 | IC50 | = | 1080.0 | nM | 5.97 | Antiproliferative activity against human A549 cells by MTT assay | 33109400 |
| MGC-803 | IC50 | = | 1330.0 | nM | 5.88 | Antiproliferative activity against human MGC-803 cells by MTT assay | 33109400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33109400 | 10.1016/j.ejmech.2020.112951 | SMMC-7721 | 1 |
| 33109400 | 10.1016/j.ejmech.2020.112951 | T-24 | 1 |
| 33109400 | 10.1016/j.ejmech.2020.112951 | SK-OV-3 | 1 |
| 33109400 | 10.1016/j.ejmech.2020.112951 | A549 | 1 |
| 33109400 | 10.1016/j.ejmech.2020.112951 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine