Compound Detail
CHEMBL3234471
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CC(=O)O[C@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]132
Basic Information
| ChEMBL ID | CHEMBL3234471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPNAINNBUMOLMH-NSXHFEBNSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.92
ALogP
7
HBA
1
HBD
102.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.89 | 6.89 | 129.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.69 | 6.275 | 203.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.6 | 6.355 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | IC50 | = | 56.0 | nM | 7.25 | Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... | 34445874 |
| MM1.S | IC50 | = | 97.0 | nM | 7.01 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 34445874 |
| Unchecked | IC50 | = | 129.0 | nM | 6.89 | Antiproliferative activity against human MM1.R cells assessed as reduction in ce... | 34445874 |
| RPMI-8226 | IC50 | = | 203.0 | nM | 6.69 | Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... | 34445874 |
| NON-PROTEIN TARGET | IC50 | = | 250.0 | nM | 6.6 | Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay | 24625088 |
| NON-PROTEIN TARGET | IC50 | = | 780.0 | nM | 6.11 | Cytotoxicity against human CHP100 cells assessed as inhibition of cell survival ... | 24625088 |
| RPMI-8226 | IC50 | = | 1390.0 | nM | 5.86 | Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid... | 34445874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24625088 | 10.1021/jm401279n | NON-PROTEIN TARGET | 3 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | RPMI-8226 | 2 |
| 24625088 | 10.1021/jm401279n | Heat shock 70 kDa protein 6 | 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