Compound Detail
CHEMBL75978
5-DEMETHYLNOBILETIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL75978 |
| Name | 5-DEMETHYLNOBILETIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOFJNFPSMUCECH-UHFFFAOYSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
3.21
ALogP
8
HBA
1
HBD
96.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil elastase CHEMBL248 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.68 | 5.68 | 2070.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 4.945 | 3000.0 | 2 |
| Monocyte CHEMBL614076 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 4.49 | 4.49 | 32500.0 | 1 |
| 3T3-L1 CHEMBL614510 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil elastase | IC50 | = | 350.0 | nM | 6.46 | Inhibition of human Neutrophil elastase | 37683361 |
| HL-60 | IC50 | = | 2070.0 | nM | 5.68 | Antiproliferative activity against HL60 after 24 hrs | 17391969 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of PMA-stimulated pro MMP9 production in human SRA 01/04 cells after ... | 22047798 |
| Monocyte | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of TNFalpha expression in LPS-stimulated human monocytes treated 30 m... | 10096854 |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Anticancer activity against human HT-29 cells after 72 hrs by MTT assay | 19054677 |
| SH-SY5Y | IC50 | = | 32500.0 | nM | 4.49 | Growth inhibition of human SHSY5Y cells assessed as viable cells after 48 hrs by... | 18282757 |
| Unchecked | IC50 | = | 42400.0 | nM | 4.37 | Inhibition of TNFalpha-stimulated pro MMP9 production in human SRA 01/04 cells a... | 22047798 |
| 3T3-L1 | IC50 | = | 57000.0 | nM | 4.24 | Anticorpulence activity against mouse 3T3L1 cells assessed as inhibition of lipi... | 19054677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22047798 | 10.1016/j.bmc.2011.10.001 | Unchecked | 4 |
| 9632366 | 10.1021/jm970842h | Tubulin | 2 |
| 17391969 | 10.1016/j.bmc.2007.03.021 | HL-60 | 2 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | Mus musculus | 2 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | Rattus norvegicus | 2 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | Neutrophil elastase | 1 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | Neutrophil | 1 |
| 37683361 | 10.1016/j.ejmech.2023.115791 | Unchecked | 1 |
| 23199882 | 10.1016/j.bmcl.2012.10.133 | NON-PROTEIN TARGET | 1 |
| 22500738 | 10.1021/jf3012163 | Aspergillus niger | 1 |
| 22047798 | 10.1016/j.bmc.2011.10.001 | ADMET | 1 |
| 10096854 | 10.1021/np980431j | Monocyte | 1 |
| 19054677 | 10.1016/j.bmc.2008.11.039 | 3T3-L1 | 1 |
| 19054677 | 10.1016/j.bmc.2008.11.039 | HT-29 | 1 |
| 18282757 | 10.1016/j.bmc.2008.01.058 | SH-SY5Y | 1 |
| 17391969 | 10.1016/j.bmc.2007.03.021 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine