Compound Detail
CHEMBL463804
TUPICHINOL C Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL463804 |
| Name | TUPICHINOL C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXMLGIGHGPSEKA-CQSZACIVSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
3.16
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor beta CHEMBL242 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.36 | 4.36 | 43900.0 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 4.3 | 4.3 | 50100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.03 | 4.03 | 94000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.03 | 4.03 | 93400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor beta | IC50 | = | 14700.0 | nM | 4.83 | Displacement of [3H]17-beta-estradiol from human recombinant full length ERbeta | 20493686 |
| Estrogen receptor | IC50 | = | 26200.0 | nM | 4.58 | Displacement of [3H]17-beta-estradiol from human recombinant full length ERalpha | 20493686 |
| NON-PROTEIN TARGET | IC50 | = | 43900.0 | nM | 4.36 | Cytotoxicity against mouse Colon 26-L5 cells after 72 hrs by MTT assay | 19689125 |
| HT-1080 | IC50 | = | 50100.0 | nM | 4.3 | Cytotoxicity against human HT1080 cells after 72 hrs by MTT assay | 19689125 |
| A549 | IC50 | = | 94000.0 | nM | 4.03 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19689125 |
| HeLa | IC50 | = | 93400.0 | nM | 4.03 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19689125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20493686 | 10.1016/j.bmcl.2010.04.064 | MCF7 | 4 |
| 19689125 | 10.1021/np9003323 | NON-PROTEIN TARGET | 2 |
| 20493686 | 10.1016/j.bmcl.2010.04.064 | Estrogen receptor beta | 2 |
| 20493686 | 10.1016/j.bmcl.2010.04.064 | Estrogen receptor | 2 |
| 12608845 | 10.1021/np0203382 | NON-PROTEIN TARGET | 1 |
| 19689125 | 10.1021/np9003323 | A549 | 1 |
| 19689125 | 10.1021/np9003323 | HT-1080 | 1 |
| 19689125 | 10.1021/np9003323 | PANC-1 | 1 |
| 19689125 | 10.1021/np9003323 | HeLa | 1 |
| 20493686 | 10.1016/j.bmcl.2010.04.064 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine