Compound Detail
CHEMBL4282914
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CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56C(=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL4282914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLPMOKAMOKNAMA-VTIHXGHCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.70
ALogP
6
HBA
1
HBD
93.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RPMI-8226 CHEMBL614882 | IC50 | 6.56 | 6.56 | 276.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.31 | 6.31 | 493.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.07 | 6.07 | 858.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RPMI-8226 | IC50 | = | 276.0 | nM | 6.56 | Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... | 34445874 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 493.0 | nM | 6.31 | Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... | 34445874 |
| MM1.S | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 34445874 |
| Unchecked | IC50 | = | 858.0 | nM | 6.07 | Antiproliferative activity against human MM1.R cells assessed as reduction in ce... | 34445874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34445874 | 10.1021/acs.jnatprod.1c00446 | RPMI-8226 | 2 |
| 29537263 | 10.1021/acs.jnatprod.7b00918 | HEK-293T | 1 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | Unchecked | 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