Compound Detail
CHEMBL2228870
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Basic Information
| ChEMBL ID | CHEMBL2228870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTFHBRLCGCCBDB-GFCCVEGCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
245.3
MW (Da)
2.87
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 14alpha-demethylase CHEMBL2366401 | Kd | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 14alpha-demethylase | Kd | = | 63.0 | nM | 7.2 | Binding affinity to Penicillium digitatum CYP51 expressed in Escherichia coli BL... | 19572650 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19572650 | 10.1021/jf901554x | Cytochrome P450 14alpha-demethylase | 2 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | Unchecked | 2 |
| 19572650 | 10.1021/jf901554x | Penicillium digitatum | 1 |
| 18998696 | 10.1021/jf8026843 | Colletotrichum gossypii | 1 |
| 18998696 | 10.1021/jf8026843 | Dothiorella gregaria | 1 |
| 18998696 | 10.1021/jf8026843 | Fusarium graminearum | 1 |
| 18998696 | 10.1021/jf8026843 | Botrytis cinerea | 1 |
| 18998696 | 10.1021/jf8026843 | Rhizoctonia solani | 1 |
| 18998696 | 10.1021/jf8026843 | Fusarium oxysporum | 1 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | RD | 1 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | HEp-2 | 1 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | Enterovirus A71 | 1 |
| 28858766 | 10.1016/j.ejmech.2017.08.057 | Coxsackievirus B3 | 1 |
Data from ChEMBL 36 via Core Engine