Compound Detail
CHEMBL4744058
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CC(C)(C)OC(=O)N1CCN(c2c([N+](=O)[O-])cc3c4c(cccc24)C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4744058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUHPQXJEPQJJCJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
5.25
ALogP
7
HBA
0
HBD
113.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.11
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 7760.0 | nM | 5.11 | Antiproliferative activity against human SMMC-7721 cells by MTT assay | 33109400 |
| T-24 | IC50 | = | 9520.0 | nM | 5.02 | Antiproliferative activity against human T-24 cells by MTT assay | 33109400 |
| SK-OV-3 | IC50 | = | 12670.0 | nM | 4.9 | Antiproliferative activity against human SK-OV-3 cells by MTT assay | 33109400 |
| MGC-803 | IC50 | = | 16100.0 | nM | 4.79 | Antiproliferative activity against human MGC-803 cells by MTT assay | 33109400 |
| A549 | IC50 | = | 40370.0 | nM | 4.39 | Antiproliferative activity against human A549 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