Compound Detail
CHEMBL2322559
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Basic Information
| ChEMBL ID | CHEMBL2322559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKGWQUVGHPDEBZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
1.76
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 3.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid Delta-isomerase CHEMBL2321641 | Kd | 3.75 | 3.75 | 180000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid Delta-isomerase | Kd | = | 180000.0 | nM | 3.75 | Binding affinity to Pseudomonas putida KSI by isothermal titration calorimetry | 23419007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23419007 | 10.1021/jm301603n | Steroid Delta-isomerase | 2 |
Data from ChEMBL 36 via Core Engine