Compound Detail
CHEMBL330348
HYPOCRELLIN A Enter ChEMBL ID:
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COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)[C@@H](C(C)=O)[C@@](C)(O)C2
Basic Information
| ChEMBL ID | CHEMBL330348 |
| Name | HYPOCRELLIN A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BQJKVFXDDMQLBE-RNAHPLFWSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
546.5
MW (Da)
3.32
ALogP
10
HBA
3
HBD
148.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
EC50 1 meas. best 6.66
Kd 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Spike glycoprotein CHEMBL4662936 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Spike glycoprotein CHEMBL4662936 | Kd | 7.42 | 7.42 | 37.9 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.26 | 5.695 | 550.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Spike glycoprotein | IC50 | = | 38.0 | nM | 7.42 | Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected in human 2... | 33560122 |
| Spike glycoprotein | Kd | = | 37.9 | nM | 7.42 | Binding affinity to SARS-CoV-2 spike glycoprotein S RBD at 25 degreeC by surface... | 33560122 |
| SARS-CoV-2 | EC50 | = | 220.0 | nM | 6.66 | Antiviral activity against SARS-CoV-2 Wuhan-HU-1 infected in African green monke... | 33560122 |
| K562 | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human K562 cells treated for 4 hrs followed irradiated with... | 22276650 |
| K562 | IC50 | = | 7470.0 | nM | 5.13 | Cytotoxicity against human K562 cells after 24 hrs by MTT assay | 22276650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1379638 | 10.1021/jm00093a001 | Vero | 4 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Spike glycoprotein | 4 |
| 22276650 | 10.1021/np200614h | K562 | 3 |
| 1379638 | 10.1021/jm00093a001 | A549 | 2 |
| 1379638 | 10.1021/jm00093a001 | HCT-8 | 2 |
| 1379638 | 10.1021/jm00093a001 | KB 3-1 | 2 |
| 1379638 | 10.1021/jm00093a001 | P388 | 2 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | SARS-CoV-2 | 2 |
| 1379638 | 10.1021/jm00093a001 | Protein kinase C, PKC; classical/novel | 1 |
| 22276650 | 10.1021/np200614h | ADMET | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Acetylcholinesterase | 1 |
| 23062825 | 10.1016/j.bmc.2012.09.040 | Cholinesterase | 1 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Unchecked | 1 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Vesicular stomatitis virus | 1 |
| 33560122 | 10.1021/acs.jnatprod.0c01136 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine