Compound Detail
CHEMBL354031
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Basic Information
| ChEMBL ID | CHEMBL354031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDQVCIVWZYDXJN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
1.23
ALogP
8
HBA
1
HBD
107.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.77 | 5.77 | 1710.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 5.03 | 5.03 | 9430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 820.0 | nM | 6.09 | In vitro cytotoxicity against CAOV-3 human tumor cell line. | - |
| DLD-1 | IC50 | = | 1220.0 | nM | 5.91 | In vitro cytotoxicity against DLD-1 human tumor cell lines. | - |
| A 172 | IC50 | = | 1530.0 | nM | 5.82 | In vitro cytotoxicity against A172 human tumor cell lines. | - |
| L1210 | IC50 | = | 1710.0 | nM | 5.77 | In vitro cytotoxicity against L1210 mouse leukemia tumor cell line. | - |
| KATO III stomach cancer cell line | IC50 | = | 9430.0 | nM | 5.03 | In vitro cytotoxicity against KATO-III human tumor cell line. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00132-1 | A 172 | 1 |
| - | 10.1016/0960-894X(96)00132-1 | DLD-1 | 1 |
| - | 10.1016/0960-894X(96)00132-1 | Caov-3 cell line | 1 |
| - | 10.1016/0960-894X(96)00132-1 | KATO III stomach cancer cell line | 1 |
| - | 10.1016/0960-894X(96)00132-1 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine