Compound Detail
CHEMBL514653
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O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c21)OCO3
Basic Information
| ChEMBL ID | CHEMBL514653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUUNRUPODCEPNR-RELUPQFXSA-N |
6
Targets
6
Activities
1
Assay Types
5
PK Parameters
9
Publications
0
Known Names
Molecular Properties
469.4
MW (Da)
-3.81
ALogP
12
HBA
8
HBD
207.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| BXPC-3 CHEMBL614530 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4237.68 | ng.hr.mL-1 | Mus musculus |
| AUC | 495.67 | ng.hr.mL-1 | Mus musculus |
| AUC | 913.53 | ng.hr.mL-1 | Mus musculus |
| F | 5.8 | % | Mus musculus |
| F | 52.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Cytotoxicity against human U373 cells after 3 days by MTT assay | 19199649 |
| PC-3 | IC50 | = | 800.0 | nM | 6.1 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 19199649 |
| BXPC-3 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human BxPC3 cells after 3 days by MTT assay | 19199649 |
| LoVo | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human LoVo cells after 3 days by MTT assay | 19199649 |
| A549 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human A549 cells after 3 days by MTT assay | 19199649 |
| MCF7 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human MCF7 cells after 3 days by MTT assay | 19199649 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19199649 | 10.1021/jm8013585 | Mus musculus | 5 |
| 19199649 | 10.1021/jm8013585 | NON-PROTEIN TARGET | 2 |
| 19199649 | 10.1021/jm8013585 | No relevant target | 2 |
| 19199649 | 10.1021/jm8013585 | PC-3 | 1 |
| 19199649 | 10.1021/jm8013585 | BXPC-3 | 1 |
| 19199649 | 10.1021/jm8013585 | LoVo | 1 |
| 19199649 | 10.1021/jm8013585 | A549 | 1 |
| 19199649 | 10.1021/jm8013585 | MCF7 | 1 |
| 19199649 | 10.1021/jm8013585 | Hs 683 | 1 |
Data from ChEMBL 36 via Core Engine