Compound Detail
CHEMBL2368219
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COc1ccc(C(=O)O[C@@H]2[C@H](O[C@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@]4(O)[C@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2368219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQJXNSWVFJLYMH-PIVBEZNESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
903.1
MW (Da)
4.03
ALogP
16
HBA
5
HBD
226.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 0.2 | nM | 9.7 | Tested for the cytostatic activity as inhibitory concentration against leukemia ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00071-1 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine