Compound Detail
CHEMBL52910
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CC(=O)O.COCOCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C
Basic Information
| ChEMBL ID | CHEMBL52910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIUALZNIFSJUSF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178989 |
| Active Moiety | CHEMBL1178989 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.22
ALogP
9
HBA
2
HBD
111.9
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 7.04 | 7.04 | 91.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.26 | 6.26 | 549.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 4.92 | 4.92 | 12170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 91.0 | nM | 7.04 | Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... | 9873436 |
| DLD-1 | IC50 | = | 549.0 | nM | 6.26 | Compound was evaluated for in vitro antiproliferative activity against DLD-1 hum... | 9873436 |
| KATO III stomach cancer cell line | IC50 | = | 3270.0 | nM | 5.49 | Compound was evaluated for in vitro antiproliferative activity against KATO-III ... | 9873436 |
| A 172 | IC50 | = | 12170.0 | nM | 4.92 | Compound was evaluated for in vitro antiproliferative activity against A172 huma... | 9873436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873436 | 10.1016/s0960-894x(98)00317-5 | A 172 | 1 |
| 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