Compound Detail
CHEMBL4851958
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CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](N5CCCCC5)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL4851958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYZCQWBFZACXGV-HYPDVEKTSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
555.8
MW (Da)
4.04
ALogP
7
HBA
2
HBD
99.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 6.68 | 6.68 | 209.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.32 | 6.025 | 484.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 34445874 |
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human MM1.R cells assessed as reduction in ce... | 34445874 |
| Nuclear factor NF-kappa-B complex | IC50 | = | 209.0 | nM | 6.68 | Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... | 34445874 |
| RPMI-8226 | IC50 | = | 484.0 | nM | 6.32 | Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... | 34445874 |
| RPMI-8226 | IC50 | = | 1870.0 | nM | 5.73 | Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid... | 34445874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34445874 | 10.1021/acs.jnatprod.1c00446 | RPMI-8226 | 2 |
| 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