Compound Detail
CHEMBL589248
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCCCCCCCCNCC(=O)O[C@@H]1[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@]213
Basic Information
| ChEMBL ID | CHEMBL589248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHMFDQAJGBHDKS-VHUSLIQXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
571.8
MW (Da)
4.77
ALogP
8
HBA
1
HBD
102.2
PSA (Ų)
0.17
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.98 | 5.625 | 1040.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1040.0 | nM | 5.98 | Cytotoxicity against imatinib-resistant human KBM5 cells harboring Bcr-Abl T315I... | 20149665 |
| NON-PROTEIN TARGET | IC50 | = | 5420.0 | nM | 5.27 | Cytotoxicity against human KBM5 cells harboring wild type Bcr-Abl after 72 hrs b... | 20149665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20149665 | 10.1016/j.bmc.2010.01.052 | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine