Compound Detail
CHEMBL168215
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CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN(CCO)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL168215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXPPZMUXQULDJR-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
569.6
MW (Da)
3.25
ALogP
9
HBA
2
HBD
131.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 5.94 | 5.94 | 1140.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 5.72 | 5.72 | 1920.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.01 | 5.01 | 9720.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 4.86 | 4.86 | 13810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 1140.0 | nM | 5.94 | Cytotoxicity against CAOV-3 human tumor cell lines | - |
| A 172 | IC50 | = | 1920.0 | nM | 5.72 | Cytotoxicity against A-172 human tumor cell lines | - |
| L1210 | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against L1210 tumor cell lines in mice | - |
| DLD-1 | IC50 | = | 9720.0 | nM | 5.01 | Cytotoxicity against DLD-1 human tumor cell lines | - |
| KATO III stomach cancer cell line | IC50 | = | 13810.0 | nM | 4.86 | Cytotoxicity against KATO-III 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