Compound Detail
CHEMBL300396
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CC(=O)O.CCOCOCCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C
Basic Information
| ChEMBL ID | CHEMBL300396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADVSJECXSHTRHA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1183492 |
| Active Moiety | CHEMBL1183492 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.61
ALogP
9
HBA
2
HBD
111.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 5.38 | 5.38 | 4210.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 5.26 | 5.26 | 5460.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.85 | 4.85 | 14110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 24.0 | nM | 7.62 | Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... | 9873436 |
| DLD-1 | IC50 | = | 2100.0 | nM | 5.68 | Compound was evaluated for in vitro antiproliferative activity against DLD-1 hum... | 9873436 |
| KATO III stomach cancer cell line | IC50 | = | 4210.0 | nM | 5.38 | Compound was evaluated for in vitro antiproliferative activity against KATO-III ... | 9873436 |
| A 172 | IC50 | = | 5460.0 | nM | 5.26 | Compound was evaluated for in vitro antiproliferative activity against A172 huma... | 9873436 |
| L1210 | IC50 | = | 14110.0 | nM | 4.85 | Compound was evaluated for in vitro antiproliferative activity against L1210 mou... | 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 |
| 9873436 | 10.1016/s0960-894x(98)00317-5 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine