Compound Detail
CHEMBL2229711
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Basic Information
| ChEMBL ID | CHEMBL2229711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCIULKFVCITFNF-CQSZACIVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
273.4
MW (Da)
3.65
ALogP
4
HBA
0
HBD
39.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 14alpha-demethylase CHEMBL2366401 | Kd | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 14alpha-demethylase | Kd | = | 49.0 | nM | 7.31 | 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 |
| 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