Compound Detail
CHEMBL1644792
ZHANKUIC ACID A METHYL ESTER Enter ChEMBL ID:
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C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)C(C)C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL1644792 |
| Name | ZHANKUIC ACID A METHYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZJIIJSJLBIJDO-RTMVVRFTSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
482.7
MW (Da)
5.66
ALogP
5
HBA
0
HBD
77.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| BV-2 CHEMBL614781 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 600.0 | nM | 6.22 | Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production | 21115251 |
| BV-2 | IC50 | = | 600.0 | nM | 6.22 | Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... | 21028898 |
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of NOX in fMLP-induced PMN cells assessed as NO production | 21115251 |
| NON-PROTEIN TARGET | IC50 | = | 8400.0 | nM | 5.08 | Antiinflammatory activity in human PMNC cells assessed as inhibition of fMLP-ind... | 21028898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26338360 | 10.1016/j.bmcl.2015.08.038 | Dendritic cell | 4 |
| 21028898 | 10.1021/np1002143 | NON-PROTEIN TARGET | 3 |
| 21115251 | 10.1016/j.bmc.2010.10.032 | Unchecked | 2 |
| 21028898 | 10.1021/np1002143 | KB | 2 |
| 21028898 | 10.1021/np1002143 | BV-2 | 2 |
| 21115251 | 10.1016/j.bmc.2010.10.032 | Nitric oxide synthase, inducible | 1 |
| 21115251 | 10.1016/j.bmc.2010.10.032 | Daoy | 1 |
| 21115251 | 10.1016/j.bmc.2010.10.032 | HEp-2 | 1 |
| 21115251 | 10.1016/j.bmc.2010.10.032 | MCF7 | 1 |
| 21115251 | 10.1016/j.bmc.2010.10.032 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine