Compound Detail
CHEMBL4858960
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Basic Information
| ChEMBL ID | CHEMBL4858960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GNYDFJVZQRHJEY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5028310 |
| Active Moiety | CHEMBL5028310 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
263.1
MW (Da)
3.59
ALogP
2
HBA
1
HBD
41.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.63 | 6.92 | 2.3 | 3 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 4.92 | 4.92 | 12022.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2.344 | nM | 8.63 | Displacement of [3H]2-BFI from imidazoline I2 receptor high affinity site in pos... | 34118720 |
| Unchecked | Ki | = | 524.81 | nM | 6.28 | Displacement of [3H]2-BFI from imidazoline I2 receptor in post-mortem human brai... | 34118720 |
| Unchecked | Ki | = | 1412.54 | nM | 5.85 | Displacement of [3H]2-BFI from imidazoline I2 receptor low affinity site in post... | 34118720 |
| Adrenergic receptor alpha-2 | Ki | = | 12022.64 | nM | 4.92 | Displacement of [3H]-RX821002 from adrenergic alpha 2 receptor in post-mortem hu... | 34118720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34118720 | 10.1016/j.ejmech.2021.113540 | Unchecked | 6 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | Adrenergic receptor alpha-2 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | ADMET | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | LN-229 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | CAPAN-1 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | HCT-116 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | NCI-H460 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | HL-60 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | K562 | 1 |
| 34118720 | 10.1016/j.ejmech.2021.113540 | Z-138 | 1 |
Data from ChEMBL 36 via Core Engine