Compound Detail
CHEMBL512227
HUMULONE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL512227 |
| Name | HUMULONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEHWDPKFDXJDJL-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
3.63
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Osteoclast CHEMBL612548 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL4321 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Prostaglandin G/H synthase 2 CHEMBL230 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
| U-937 CHEMBL612794 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.1 | 4.825 | 7900.0 | 2 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Osteoclast | IC50 | = | 5.9 | nM | 8.23 | Inhibition of osteoporotic lesion formation in ICR mouse osteoclasts bone cells ... | 19476340 |
| Prostaglandin G/H synthase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of COX2-mediated PGE2 production in LPS-induced mouse MC3T3-E1 cells | 19476340 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of COX2 | 16038536 |
| Prostaglandin G/H synthase 2 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of COX2 catalytic activity | 19476340 |
| U-937 | IC50 | = | 3400.0 | nM | 5.47 | Induction of apoptosis in human U937 cells | 19476340 |
| NON-PROTEIN TARGET | IC50 | = | 7900.0 | nM | 5.1 | Antioxidant activity assessed as inhibition of lipid peroxidation | 19476340 |
| NON-PROTEIN TARGET | IC50 | = | 28000.0 | nM | 4.55 | Antioxidant activity in human RBC assessed as inhibition of hydrogen peroxide-in... | 19476340 |
| Radical scavenging activity | IC50 | = | 32000.0 | nM | 4.5 | Antioxidant activity assessed as DPPH radical scavenging activity | 19476340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22111577 | 10.1021/np200390x | T98G | 5 |
| 22111577 | 10.1021/np200390x | U-87 MG | 4 |
| 19476340 | 10.1021/np800740m | NON-PROTEIN TARGET | 3 |
| 19476340 | 10.1021/np800740m | Prostaglandin G/H synthase 2 | 2 |
| 16038536 | 10.1021/np049655u | Prostaglandin G/H synthase 2 | 1 |
| 19476340 | 10.1021/np800740m | U-937 | 1 |
| 19476340 | 10.1021/np800740m | Chorioallantoic membrane | 1 |
| 19476340 | 10.1021/np800740m | Mus musculus | 1 |
| 19476340 | 10.1021/np800740m | Osteoclast | 1 |
| 19476340 | 10.1021/np800740m | Radical scavenging activity | 1 |
| 22111577 | 10.1021/np200390x | NON-PROTEIN TARGET | 1 |
| 22111577 | 10.1021/np200390x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine