Compound Detail
CHEMBL51495
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CC(=O)O.CC(C)NCCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CCO
Basic Information
| ChEMBL ID | CHEMBL51495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMUBOSFRVJIHCA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178959 |
| Active Moiety | CHEMBL1178959 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
449.5
MW (Da)
1.59
ALogP
8
HBA
3
HBD
113.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caov-3 cell line CHEMBL614379 | IC50 | 6.32 | 6.32 | 483.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 6.21 | 6.21 | 619.0 | 1 |
| A 172 CHEMBL614512 | IC50 | 5.45 | 5.45 | 3560.0 | 1 |
| KATO III stomach cancer cell line CHEMBL612700 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.17 | 5.17 | 6730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caov-3 cell line | IC50 | = | 483.0 | nM | 6.32 | Compound was evaluated for in vitro antiproliferative activity against CAOV-3 hu... | 9873436 |
| DLD-1 | IC50 | = | 619.0 | nM | 6.21 | Compound was evaluated for in vitro antiproliferative activity against DLD-1 hum... | 9873436 |
| A 172 | IC50 | = | 3560.0 | nM | 5.45 | Compound was evaluated for in vitro antiproliferative activity against A172 huma... | 9873436 |
| KATO III stomach cancer cell line | IC50 | = | 4400.0 | nM | 5.36 | Compound was evaluated for in vitro antiproliferative activity against KATO-III ... | 9873436 |
| L1210 | IC50 | = | 6730.0 | nM | 5.17 | 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