Compound Detail
CHEMBL4867721
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CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H](I)[C@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL4867721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SULRSFDRXHBJMJ-LFTDUUFISA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
614.5
MW (Da)
2.86
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.21 | 6.21 | 609.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | IC50 | = | 276.0 | nM | 6.56 | Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... | 34445874 |
| RPMI-8226 | IC50 | = | 609.0 | nM | 6.21 | Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... | 34445874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34445874 | 10.1021/acs.jnatprod.1c00446 | Unchecked | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | RPMI-8226 | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | MM1.S | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | Nuclear factor NF-kappa-B complex | 1 |
Data from ChEMBL 36 via Core Engine