Compound Detail
CHEMBL4777612
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1c2cccc3c(N4CCN(C(=S)SCc5ccccc5)CC4)c([N+](=O)[O-])cc(c23)C(=O)N1Cc1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL4777612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUDIGMDIEQWWFM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
617.1
MW (Da)
6.54
ALogP
7
HBA
0
HBD
87.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.05
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 8830.0 | nM | 5.05 | Antiproliferative activity against human SMMC-7721 cells by MTT assay | 33109400 |
| T-24 | IC50 | = | 10310.0 | nM | 4.99 | Antiproliferative activity against human T-24 cells by MTT assay | 33109400 |
| MGC-803 | IC50 | = | 20690.0 | nM | 4.68 | Antiproliferative activity against human MGC-803 cells by MTT assay | 33109400 |
| SK-OV-3 | IC50 | = | 29650.0 | nM | 4.53 | Antiproliferative activity against human SK-OV-3 cells by MTT assay | 33109400 |
| A549 | IC50 | = | 39960.0 | nM | 4.4 | 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