Compound Detail
CHEMBL452952
WITHAPHYSACARPIN Enter ChEMBL ID:
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C[C@H]1C[C@H]([C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL452952 |
| Name | WITHAPHYSACARPIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZKZWDJWVZTWCF-KUQCCCELSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
488.6
MW (Da)
2.40
ALogP
7
HBA
3
HBD
116.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 6.56 | 6.025 | 273.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.37 | 6.37 | 425.0 | 1 |
| MM1.S CHEMBL4296471 | IC50 | 6.21 | 6.21 | 623.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nuclear factor NF-kappa-B complex | IC50 | = | 74.0 | nM | 7.13 | Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... | 34445874 |
| RPMI-8226 | IC50 | = | 273.0 | nM | 6.56 | Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... | 34445874 |
| Unchecked | IC50 | = | 425.0 | nM | 6.37 | Antiproliferative activity against human MM1.R cells assessed as reduction in ce... | 34445874 |
| MM1.S | IC50 | = | 623.0 | nM | 6.21 | Antiproliferative activity against human MM1.S cells assessed as reduction in ce... | 34445874 |
| RPMI-8226 | IC50 | = | 3230.0 | nM | 5.49 | Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid... | 34445874 |
| ADMET | IC50 | = | 4800.0 | nM | 5.32 | Growth inhibition of mouse Hepa-1c1c7 cells by crystal violet staining | 12027740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12027740 | 10.1021/np0106337 | Quinone oxidoreductase | 2 |
| 12027740 | 10.1021/np0106337 | Unchecked | 2 |
| 34445874 | 10.1021/acs.jnatprod.1c00446 | RPMI-8226 | 2 |
| 12027740 | 10.1021/np0106337 | ADMET | 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