Compound Detail
CHEMBL517334
ISOGEMICHALCONE 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 | CHEMBL517334 |
| Name | ISOGEMICHALCONE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKTQNXNBVRMYNF-YVMHTMGASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
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 3 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 CHEMBL221 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.08 | 4.08 | 82200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 1 | IC50 | = | 11700.0 | nM | 4.93 | Inhibition of COX1 | 11858749 |
| Prostaglandin G/H synthase 2 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of COX2 | 11858749 |
| Unchecked | IC50 | = | 82200.0 | nM | 4.08 | Inhibition of tyrosinase using L-dihydroxyphenylalanine as substrate preincubate... | 23113717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23113717 | 10.1021/np300576w | Unchecked | 2 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 1 | 1 |
| 11858749 | 10.1021/np010451c | Prostaglandin G/H synthase 2 | 1 |
| 11858749 | 10.1021/np010451c | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine