Compound Detail
CHEMBL352557
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Basic Information
| ChEMBL ID | CHEMBL352557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYZMMQCZNRBREP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
1.95
ALogP
8
HBA
1
HBD
93.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 4.38 | 4.38 | 42200.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 4.09 | 4.09 | 82030.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 4.09 | 4.09 | 81770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 42200.0 | nM | 4.38 | Cytotoxicity against CAOV-3 human tumor cell lines | - |
| KATO III stomach cancer cell line | IC50 | = | 82030.0 | nM | 4.09 | Cytotoxicity against KATO-III human tumor cell lines | - |
| A 172 | IC50 | = | 81770.0 | nM | 4.09 | Cytotoxicity against A-172 human tumor cell lines | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00131-X | DLD-1 | 1 |
| - | 10.1016/0960-894X(96)00131-X | Caov-3 cell line | 1 |
| - | 10.1016/0960-894X(96)00131-X | KATO III stomach cancer cell line | 1 |
| - | 10.1016/0960-894X(96)00131-X | L1210 | 1 |
| - | 10.1016/0960-894X(96)00131-X | A 172 | 1 |
Data from ChEMBL 36 via Core Engine