Compound Detail
CHEMBL1275862
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Basic Information
| ChEMBL ID | CHEMBL1275862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTGJPSXOXNMQKV-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
209.2
MW (Da)
1.20
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 4 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.1 | 5.925 | 789.0 | 2 |
| Cytochrome P450 2B1 CHEMBL3335 | Kd | 5.95 | 5.95 | 1120.0 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | Kd | 5.65 | 5.65 | 2250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 789.0 | nM | 6.1 | Binding affinity to human CYP1A1-heme complex | 20813430 |
| Cytochrome P450 2B1 | Kd | = | 1120.0 | nM | 5.95 | Binding affinity to rat CYP2B1 | 20813430 |
| Unchecked | Kd | = | 1765.0 | nM | 5.75 | Binding affinity to rat CYP2B1-heme complex | 20813430 |
| Cytochrome P450 1A1 | Kd | = | 2250.0 | nM | 5.65 | Binding affinity to human CYP1A1 | 20813430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20813430 | 10.1016/j.ejmech.2010.07.055 | Unchecked | 2 |
| 20813430 | 10.1016/j.ejmech.2010.07.055 | Cytochrome P450 2B1 | 1 |
| 20813430 | 10.1016/j.ejmech.2010.07.055 | Cytochrome P450 1A1 | 1 |
Data from ChEMBL 36 via Core Engine