Compound Detail
CHEMBL299423
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CCOCOCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CCl)OCCO3
Basic Information
| ChEMBL ID | CHEMBL299423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFFCUYIGQWYTIJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.0
MW (Da)
2.58
ALogP
10
HBA
1
HBD
118.3
PSA (Ų)
0.17
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 5.42 | 5.42 | 3762.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 5.23 | 5.23 | 5917.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 3762.0 | nM | 5.42 | Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... | 9873436 |
| KATO III stomach cancer cell line | IC50 | = | 5917.0 | nM | 5.23 | Compound was evaluated for in vitro antiproliferative activity against KATO-III ... | 9873436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873436 | 10.1016/s0960-894x(98)00317-5 | DLD-1 | 1 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | Caov-3 cell line | 1 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | KATO III stomach cancer cell line | 1 |
Data from ChEMBL 36 via Core Engine