Compound Detail
CHEMBL497716
GEMICHALCONE B Enter ChEMBL ID:
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C/C(=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)COC(=O)/C=C/c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL497716 |
| Name | GEMICHALCONE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKTQNXNBVRMYNF-VFZUQKNSSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
5.15
ALogP
7
HBA
4
HBD
124.3
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucuronidase CHEMBL4814 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 5.03 | 4.745 | 9300.0 | 2 |
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.42 | 4.42 | 38400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.26 | 4.26 | 55300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucuronidase | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of degranulated rat neutrophils beta-glucuronidase | 31835168 |
| RAW264.7 | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells assess... | 16643064 |
| Prostaglandin G/H synthase 1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of COX1 | 11858749 |
| RAW264.7 | IC50 | = | 35100.0 | nM | 4.46 | Cytotoxicity against mouse RAW264.7 cells by MTT assay | 16643064 |
| Prostaglandin G/H synthase 2 | IC50 | = | 38400.0 | nM | 4.42 | Inhibition of COX2 | 11858749 |
| Unchecked | IC50 | = | 55300.0 | nM | 4.26 | Inhibition of tyrosinase using L-dihydroxyphenylalanine as substrate preincubate... | 23113717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16643064 | 10.1021/np0600346 | RAW264.7 | 3 |
| 23113717 | 10.1021/np300576w | Unchecked | 2 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 1 | 1 |
| 11858749 | 10.1021/np010451c | Unchecked | 1 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 2 | 1 |
| 31835168 | 10.1016/j.ejmech.2019.111921 | Beta-glucuronidase | 1 |
Data from ChEMBL 36 via Core Engine