Compound Detail
CHEMBL552054
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C[C@@H]1CC2(NC(=O)CS2)[C@]2(O)O[C@@H]3C[C@@]4(CO)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
Basic Information
| ChEMBL ID | CHEMBL552054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRINEMOQBRCRRY-PNHWRJPOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
1.99
ALogP
10
HBA
4
HBD
143.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 8.0 | nM | 8.1 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 19555122 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 30.0 | nM | 7.52 | Inhibition of NF-kappaB transactivation in TNF-alpha-stimulated human K562 cells... | 24775915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19555122 | 10.1021/np800810f | A549 | 1 |
| 24775915 | 10.1016/j.bmc.2014.03.046 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine