Compound Detail
CHEMBL4857105
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Basic Information
| ChEMBL ID | CHEMBL4857105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CICXBPYDRNUYTB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5027983 |
| Active Moiety | CHEMBL5027983 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
3.32
ALogP
4
HBA
0
HBD
40.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.95 | 5.3567 | 112.2 | 3 |
| Adrenergic receptor alpha-2 CHEMBL2095158 | Ki | 4.21 | 4.21 | 61659.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 112.2 | nM | 6.95 | Displacement of [3H]2-BFI from imidazoline I2 receptor high affinity site in pos... | 34118720 |
| Unchecked | Ki | = | 10964.78 | nM | 4.96 | Displacement of [3H]2-BFI from imidazoline I2 receptor in post-mortem human brai... | 34118720 |
| Adrenergic receptor alpha-2 | Ki | = | 61659.5 | nM | 4.21 | Displacement of [3H]-RX821002 from adrenergic alpha 2 receptor in post-mortem hu... | 34118720 |
| Unchecked | Ki | = | 69183.1 | nM | 4.16 | Displacement of [3H]2-BFI from imidazoline I2 receptor low affinity site in post... | 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