Compound Detail
CHEMBL3347582
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COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@]1(CCC(C)C)CC(=O)O1)OCO4
Basic Information
| ChEMBL ID | CHEMBL3347582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZMOXFHIAUUDIG-QAPZTRRTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
3.47
ALogP
8
HBA
0
HBD
83.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.57 | 5.57 | 2680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2680.0 | nM | 5.57 | Cytotoxicity against human HL60 cells assessed as growth inhibition after 72 hrs... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C0MD00241K | HL-60 | 1 |
| - | 10.1039/C0MD00241K | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine