Compound Detail
CHEMBL604909
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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)CNCCO
Basic Information
| ChEMBL ID | CHEMBL604909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QOHOCPLWJROUNV-HHSYRVNQSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
-0.15
ALogP
9
HBA
2
HBD
122.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.74 | 7.4475 | 18.2 | 4 |
| ADMET CHEMBL612558 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| MEF CHEMBL614342 | IC50 | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 18.2 | nM | 7.74 | Cytotoxicity against human KBM5 cells harboring wild type Bcr-Abl after 72 hrs b... | 20149665 |
| NON-PROTEIN TARGET | IC50 | = | 19.7 | nM | 7.71 | Cytotoxicity against imatinib-resistant human KBM5 cells harboring Bcr-Abl T315I... | 20149665 |
| NON-PROTEIN TARGET | IC50 | = | 61.0 | nM | 7.21 | Cytotoxicity against mouse 32D cells harboring wild type Bcr-Abl after 72 hrs by... | 20149665 |
| NON-PROTEIN TARGET | IC50 | = | 74.0 | nM | 7.13 | Cytotoxicity against imatinib-resistant mouse 32D cells harboring Bcr-Abl T315I ... | 20149665 |
| ADMET | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against NHFB after 72 hrs by MTS assay | 20149665 |
| MEF | IC50 | = | 10400.0 | nM | 4.98 | Cytotoxicity against MEF after 72 hrs by MTS assay | 20149665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20149665 | 10.1016/j.bmc.2010.01.052 | Molecular identity unknown | 6 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | NON-PROTEIN TARGET | 6 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | Unchecked | 5 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | KBM5 | 2 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | ADMET | 1 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | MEF | 1 |
| 20149665 | 10.1016/j.bmc.2010.01.052 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine