Compound Detail
CHEMBL2228881
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Basic Information
| ChEMBL ID | CHEMBL2228881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDPNKKGNWZRQSI-ZDUSSCGKSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
261.3
MW (Da)
3.78
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 4.31
Kd 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 14alpha-demethylase CHEMBL2366401 | Kd | 6.82 | 6.82 | 150.0 | 1 |
| Rhizoctonia solani CHEMBL613272 | EC50 | 4.31 | 4.31 | 49000.0 | 1 |
| Botrytis cinerea CHEMBL612399 | EC50 | 4.25 | 4.25 | 56000.0 | 1 |
| Colletotrichum gossypii CHEMBL2367297 | EC50 | 4.2 | 4.2 | 63000.0 | 1 |
| Dothiorella gregaria CHEMBL2366753 | EC50 | 4.1 | 4.1 | 79000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 14alpha-demethylase | Kd | = | 150.0 | nM | 6.82 | Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL... | 19572650 |
| Rhizoctonia solani | EC50 | = | 49000.0 | nM | 4.31 | In vitro fungicidal activity against Rhizoctonia solani assessed as mycelial gro... | 18998696 |
| Botrytis cinerea | EC50 | = | 56000.0 | nM | 4.25 | In vitro fungicidal activity against Botryotinia fuckeliana assessed as mycelial... | 18998696 |
| Colletotrichum gossypii | EC50 | = | 63000.0 | nM | 4.2 | In vitro fungicidal activity against Colletotrichum gossypii assessed as mycelia... | 18998696 |
| Dothiorella gregaria | EC50 | = | 79000.0 | nM | 4.1 | In vitro fungicidal activity against Dothiorella gregaria assessed as mycelial g... | 18998696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18998696 | 10.1021/jf8026843 | Colletotrichum gossypii | 3 |
| 18998696 | 10.1021/jf8026843 | Dothiorella gregaria | 3 |
| 18998696 | 10.1021/jf8026843 | Fusarium graminearum | 3 |
| 18998696 | 10.1021/jf8026843 | Botrytis cinerea | 3 |
| 18998696 | 10.1021/jf8026843 | Rhizoctonia solani | 3 |
| 18998696 | 10.1021/jf8026843 | Fusarium oxysporum | 3 |
| 19572650 | 10.1021/jf901554x | Cytochrome P450 14alpha-demethylase | 2 |
| 19572650 | 10.1021/jf901554x | Penicillium digitatum | 2 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | RD | 1 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | HEp-2 | 1 |
Data from ChEMBL 36 via Core Engine