Compound Detail
CHEMBL1807826
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O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1
Basic Information
| ChEMBL ID | CHEMBL1807826 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKVLSJZELYFVGN-IBGZPJMESA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
3.89
ALogP
7
HBA
5
HBD
97.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
EC50 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 3.162 | nM | 8.5 | Agonist activity at human adrenergic beta2 receptor expressed in H292 cells asse... | 21723724 |
| Beta-1 adrenergic receptor | IC50 | = | 100.0 | nM | 7.0 | Binding affinity to adrenergic beta1 receptor | 21723724 |
| D(2) dopamine receptor | IC50 | = | 501.19 | nM | 6.3 | Binding affinity to dopamine 2 receptor | 21723724 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21723724 | 10.1016/j.bmcl.2011.05.097 | Beta-1 adrenergic receptor | 2 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | Unchecked | 2 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | Beta-2 adrenergic receptor | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | No relevant target | 1 |
| 21723724 | 10.1016/j.bmcl.2011.05.097 | D(2) dopamine receptor | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine