Compound Detail
CHEMBL5557642
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CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL5557642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUDLPZTURGVXEA-WGQQHEPDSA-N |
1
Targets
2
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
485.4
MW (Da)
1.60
ALogP
13
HBA
2
HBD
164.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK CHEMBL2096907 | Kd | 6.68 | 5.715 | 210.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 101.54 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 109.38 | ng.hr.mL-1 | Macaca mulatta |
| CL | 19.93 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 0.02585 | ug.mL-1 | Macaca mulatta |
| Cmax | 0.02035 | ug.mL-1 | Macaca mulatta |
| F | 3.75 | % | Macaca mulatta |
| F | 3.04 | % | Macaca mulatta |
| T1/2 | 4.15 | hr | Macaca mulatta |
| T1/2 | 5.4 | hr | Macaca mulatta |
| Tmax | 2.25 | hr | Macaca mulatta |
| Tmax | 1.5 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AMP-activated protein kinase, AMPK | Kd | = | 210.0 | nM | 6.68 | Binding affinity to truncated AMPK (unknown origin) assessed as dissociation con... | 38739840 |
| AMP-activated protein kinase, AMPK | Kd | = | 17900.0 | nM | 4.75 | Binding affinity to recombinant AMPK (unknown origin)-immobilized in CM5 sensor ... | 38739840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38739840 | 10.1021/acs.jmedchem.3c01267 | Unchecked | 39 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | ADMET | 35 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | Syrian golden hamster | 19 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | Rhesus monkey | 5 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | AMP-activated protein kinase, AMPK | 3 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | Mus musculus | 3 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 | 2 |
| 38739840 | 10.1021/acs.jmedchem.3c01267 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine