Compound Detail
CHEMBL475291
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CC(=O)OC[C@H]1O[C@@H](NC(=O)NCCCc2ccc(N(CCCl)CCCl)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL475291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYDASEAYCLZUGQ-FXEFVXDJSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
608.5
MW (Da)
2.69
ALogP
9
HBA
2
HBD
132.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PA-1 CHEMBL614949 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| DLD-1 CHEMBL614285 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.58 | 4.58 | 26400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PA-1 | IC50 | = | 600.0 | nM | 6.22 | Cytotoxicity against human PA1 cells by resazurin reduction test | 18424156 |
| PC-3 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human PC3 cells by resazurin reduction test | 18424156 |
| DLD-1 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human DLD1 cells by resazurin reduction test | 18424156 |
| A549 | IC50 | = | 8000.0 | nM | 5.1 | Cytotoxicity against human A549 cells by resazurin reduction test | 18424156 |
| ADMET | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human primary fibroblasts by resazurin reduction test | 18424156 |
| MCF7 | IC50 | = | 26400.0 | nM | 4.58 | Cytotoxicity against human MCF7 cells by resazurin reduction test | 18424156 |
| NON-PROTEIN TARGET | IC50 | = | 27000.0 | nM | 4.57 | Cytotoxicity against human M4Beu cells by resazurin reduction test | 18424156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18424156 | 10.1016/j.bmc.2008.03.038 | L929 | 2 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | ADMET | 1 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | PC-3 | 1 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | MCF7 | 1 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | A549 | 1 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | DLD-1 | 1 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | NON-PROTEIN TARGET | 1 |
| 18424156 | 10.1016/j.bmc.2008.03.038 | PA-1 | 1 |
Data from ChEMBL 36 via Core Engine