Compound Detail
CHEMBL598640
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)CNCCN
Basic Information
| ChEMBL ID | CHEMBL598640 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMSJOKJCAHVVGH-HHSYRVNQSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
-0.19
ALogP
9
HBA
2
HBD
128.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.11 | 6.065 | 774.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 774.0 | nM | 6.11 | Cytotoxicity against human KBM5 cells harboring wild type Bcr-Abl after 72 hrs b... | 20149665 |
| NON-PROTEIN TARGET | IC50 | = | 950.0 | nM | 6.02 | Cytotoxicity against imatinib-resistant human KBM5 cells harboring Bcr-Abl T315I... | 20149665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20149665 | 10.1016/j.bmc.2010.01.052 | NON-PROTEIN TARGET | 4 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine