Compound Detail
CHEMBL2206428
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CC1=C2CC[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](CN=[N+]=[N-])[C@@H]2CC1
Basic Information
| ChEMBL ID | CHEMBL2206428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGQFKMIQHACLPT-MJDBTJCESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
2.73
ALogP
4
HBA
1
HBD
95.3
PSA (Ų)
0.28
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 6200.0 | nM | 5.21 | Cytotoxicity against human HL60 cells after 18 hrs by annexin-V labeling-based f... | 22985027 |
| NON-PROTEIN TARGET | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human HL60/A cells after 18 hrs by annexin-V labeling-based... | 22985027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22985027 | 10.1021/jm301064b | NON-PROTEIN TARGET | 5 |
| 22985027 | 10.1021/jm301064b | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine