Compound Detail
CHEMBL2368221
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CC(C)CCC(=O)[C@@H](C)[C@@]1(O)[C@@H](O[C@@H]2OC[C@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@H]2O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL2368221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBDNCFSGTFOYKR-QNTXGXTCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
696.9
MW (Da)
1.58
ALogP
12
HBA
7
HBD
195.6
PSA (Ų)
0.17
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 190.0 | nM | 6.72 | 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