Compound Detail
CHEMBL1159504
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CCOC(CCCN)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL1159504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJAXIUYEHVYJML-FEMXXJHCSA-M |
| Parent Compound | CHEMBL1208614 |
| Active Moiety | CHEMBL1208614 |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
-2.00
ALogP
8
HBA
5
HBD
151.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 11.0 | 9.0 | 0.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.7 | hr | Escherichia coli |
| T1/2 | 30.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 0.01 | nM | 11.0 | Cytotoxicity against human melanoma A375 cells in culture in the absence of Esch... | 9406592 |
| A-375 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human melanoma A375 cells in culture in the presence of Esc... | 9406592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9406592 | 10.1021/jm970066d | A-375 | 2 |
| 9406592 | 10.1021/jm970066d | Escherichia coli | 1 |
| 9406592 | 10.1021/jm970066d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine