Compound Detail
CHEMBL449572
JASMONIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL449572 |
| Name | JASMONIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNJFBWYDHIGLCU-HWKXXFMVSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
210.3
MW (Da)
2.41
ALogP
2
HBA
1
HBD
54.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 CHEMBL5847 | Ki | 4.82 | 4.785 | 15000.0 | 2 |
| Aldo-keto reductase family 1 member C3 CHEMBL4681 | Ki | 4.68 | 4.65 | 21000.0 | 2 |
| Aldo-keto reductase family 1 member C4 CHEMBL4999 | Ki | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldo-keto reductase family 1 member C2 | Ki | = | 15000.0 | nM | 4.82 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C2 | Ki | = | 18000.0 | nM | 4.75 | Inhibition of human recombinant AKR1C2 expressed in Escherichia coli BL21(DE3) u... | 22877157 |
| Aldo-keto reductase family 1 member C3 | Ki | = | 21000.0 | nM | 4.68 | Discontinuous Radiometric Assay: Compounds may be evaluated as selective reversi... | - |
| Aldo-keto reductase family 1 member C3 | Ki | = | 24000.0 | nM | 4.62 | Inhibition of recombinant full-length human N-terminal His6-tagged AKR1C3 expres... | 30836001 |
| Aldo-keto reductase family 1 member C4 | Ki | = | 37000.0 | nM | 4.43 | Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) u... | 22877157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15844959 | 10.1021/np0495938 | Lepidium sativum | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C3 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C1 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C4 | 1 |
| 22877157 | 10.1021/jm3007867 | Aldo-keto reductase family 1 member C2 | 1 |
| 27393062 | 10.1271/bbb.63.361 | Oryza sativa | 1 |
| 30836001 | 10.1021/acs.jmedchem.9b00090 | Aldo-keto reductase family 1 member C3 | 1 |
| 38656153 | 10.1021/acs.jnatprod.3c01237 | Bacillus subtilis | 1 |
| 38656153 | 10.1021/acs.jnatprod.3c01237 | Staphylococcus aureus | 1 |
| 38656153 | 10.1021/acs.jnatprod.3c01237 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine