Compound Detail
CHEMBL2253413
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Basic Information
| ChEMBL ID | CHEMBL2253413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVXGZFHJBBOPRF-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3139793 |
| Active Moiety | CHEMBL3139793 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
395.1
MW (Da)
4.04
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Brassica rapa subsp. oleifera CHEMBL2366828 | IC50 | 7.4 | 7.4 | 39.6 | 1 |
| Cucumis sativus CHEMBL613956 | IC50 | 6.35 | 6.35 | 446.7 | 1 |
| Pyruvate dehydrogenase complex CHEMBL2366571 | IC50 | 5.16 | 5.16 | 6960.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.39 | 4.39 | 41140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Brassica rapa subsp. oleifera | IC50 | = | 39.6 | nM | 7.4 | Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition... | 23398199 |
| Cucumis sativus | IC50 | = | 446.68 | nM | 6.35 | Herbicidal activity against Cucumis sativus (cucumber) seeds assessed as inhibit... | 17288442 |
| Pyruvate dehydrogenase complex | IC50 | = | 6960.0 | nM | 5.16 | Inhibition of Pisum sativum (pea) PDHc by spectrophotometric assay | 23398199 |
| Unchecked | IC50 | = | 41140.0 | nM | 4.39 | Inhibition of Oryza sativa (rice) PDHc by spectrophotometric assay | 23398199 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23398199 | 10.1021/jf305153h | Brassica rapa subsp. oleifera | 3 |
| 17288442 | 10.1021/jf062730h | Cucumis sativus | 1 |
| 23398199 | 10.1021/jf305153h | Unchecked | 1 |
| 23398199 | 10.1021/jf305153h | Pyruvate dehydrogenase complex | 1 |
| 23398199 | 10.1021/jf305153h | Pisum sativum | 1 |
| 23398199 | 10.1021/jf305153h | Brassica juncea | 1 |
| 23398199 | 10.1021/jf305153h | Oryza sativa | 1 |
| 23398199 | 10.1021/jf305153h | Echinochloa crus-galli | 1 |
| 23398199 | 10.1021/jf305153h | Amaranthus retroflexus | 1 |
Data from ChEMBL 36 via Core Engine