Compound Detail
CHEMBL561339
ADL-5747 FREE BASE 🧪 Phase II
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🧪 Phase II
Basic Information
| ChEMBL ID | CHEMBL561339 |
| Name | ADL-5747 FREE BASE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ALGHKWSXJUQNJJ-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
20
PK Parameters
19
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.82
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
IC50 2 meas. best 4.37
EC50 1 meas. best 7.03
Ki 1 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.03 | 7.03 | 94.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.25 | 4.25 | 56700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 780.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1152.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2637.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4203.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 4611.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.333 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 626.75 | nM | Rattus norvegicus |
| Cmax | 2170.7 | nM | Canis lupus familiaris |
| F | 37.6 | % | Rattus norvegicus |
| F | 54.5 | % | Canis lupus familiaris |
| Fu | 0.215 | - | Rattus norvegicus |
| Fu | 0.289 | - | Canis lupus familiaris |
| Fu | 0.365 | - | Homo sapiens |
| T1/2 | 5.3 | hr | Rattus norvegicus |
| T1/2 | 4.9 | hr | Rattus norvegicus |
| T1/2 | 12.2 | hr | Canis lupus familiaris |
| T1/2 | 7.7 | hr | Canis lupus familiaris |
| Tmax | 1.3 | hr | Rattus norvegicus |
| Tmax | 0.4 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.7 | nM | 8.57 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 19694468 |
| Delta-type opioid receptor | EC50 | = | 94.0 | nM | 7.03 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 19694468 |
| Cytochrome P450 2D6 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of human CYP2D6 by fluorescence-based assay | 19694468 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 56700.0 | nM | 4.25 | Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay | 19694468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19694468 | 10.1021/jm900773n | Rattus norvegicus | 17 |
| 19694468 | 10.1021/jm900773n | Canis familiaris | 11 |
| 19694468 | 10.1021/jm900773n | ADMET | 5 |
| 19694468 | 10.1021/jm900773n | Plasma | 3 |
| 19694468 | 10.1021/jm900773n | Delta-type opioid receptor | 2 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 2D6 | 2 |
| 19694468 | 10.1021/jm900773n | Liver microsomes | 2 |
| 19694468 | 10.1021/jm900773n | Unchecked | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 19694468 | 10.1021/jm900773n | PBL | 1 |
| 19694468 | 10.1021/jm900773n | A-type voltage-gated potassium channel KCND3 | 1 |
| 19694468 | 10.1021/jm900773n | Voltage-gated L-type calcium channel | 1 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 3A4 | 1 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 2C9 | 1 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 2C19 | 1 |
| 19694468 | 10.1021/jm900773n | Cytochrome P450 1A2 | 1 |
| 19694468 | 10.1021/jm900773n | Kappa-type opioid receptor | 1 |
| 19694468 | 10.1021/jm900773n | Mu-type opioid receptor | 1 |
| 19694468 | 10.1021/jm900773n | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine