Compound Detail
CHEMBL3765259
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CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1Nc1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3765259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMTGRASTXVJGRR-PLACYPQZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
2.40
ALogP
8
HBA
1
HBD
100.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H1299 CHEMBL612255 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NCI-H1299 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human NCI-H1299 cells assessed as reduction in cell viabili... | 26832785 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26832785 | 10.1016/j.bmcl.2016.01.063 | NCI-H1299 | 2 |
| 26832785 | 10.1016/j.bmcl.2016.01.063 | AMP-activated protein kinase, AMPK | 2 |
| 26832785 | 10.1016/j.bmcl.2016.01.063 | Endoplasmic reticulum chaperone BiP | 1 |
Data from ChEMBL 36 via Core Engine