Compound Detail
CHEMBL4789209
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COc1ccc(CN2C(=O)c3cccc4c(N5CCN(S(=O)(=O)c6ccc(C)cc6)CC5)c([N+](=O)[O-])cc(c34)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4789209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UJPFOQWCKIUCMR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
600.6
MW (Da)
4.37
ALogP
8
HBA
0
HBD
130.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.85
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-24 | IC50 | = | 14120.0 | nM | 4.85 | Antiproliferative activity against human T-24 cells by MTT assay | 33109400 |
| MGC-803 | IC50 | = | 16260.0 | nM | 4.79 | Antiproliferative activity against human MGC-803 cells by MTT assay | 33109400 |
| SK-OV-3 | IC50 | = | 24070.0 | nM | 4.62 | Antiproliferative activity against human SK-OV-3 cells by MTT assay | 33109400 |
| A549 | IC50 | = | 26910.0 | nM | 4.57 | Antiproliferative activity against human A549 cells by MTT assay | 33109400 |
| SMMC-7721 | IC50 | = | 30150.0 | nM | 4.52 | Antiproliferative activity against human SMMC-7721 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