Compound Detail
CHEMBL599862
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CCCCNCC(=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 | CHEMBL599862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AZBQEDNRBPEONY-LOGPOTQBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
1.65
ALogP
8
HBA
1
HBD
102.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.54 | 7.415 | 29.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 29.1 | nM | 7.54 | Cytotoxicity against imatinib-resistant human KBM5 cells harboring Bcr-Abl T315I... | 20149665 |
| NON-PROTEIN TARGET | IC50 | = | 51.3 | nM | 7.29 | 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