Compound Detail
CHEMBL337106
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C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C(C)C(O)c4ccccc4)[C@H]3C[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL337106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNTVEMBMXUXGLJ-PHEHZRQZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
397.6
MW (Da)
4.35
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 3000.0 | nM | 5.52 | In vitro inhibitory activity against K562 human leukemia cell line | 11212128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212128 | 10.1016/s0960-894x(00)00686-7 | K562 | 1 |
Data from ChEMBL 36 via Core Engine