Compound Detail
CHEMBL4070789
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Basic Information
| ChEMBL ID | CHEMBL4070789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKPKDKDBZLBUIC-MUUNZHRXSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
4.62
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Ki 1 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 15-hydroxyprostaglandin dehydrogenase [NAD(+)] CHEMBL1293255 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| 15-hydroxyprostaglandin dehydrogenase [NAD(+)] CHEMBL1293255 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 783.33 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3100.0 | nM | Mus musculus |
| T1/2 | 0.5833 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 15-hydroxyprostaglandin dehydrogenase [NAD(+)] | Ki | = | 0.06 | nM | 10.22 | Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Esc... | 28398755 |
| 15-hydroxyprostaglandin dehydrogenase [NAD(+)] | IC50 | = | 1.3 | nM | 8.89 | Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Esc... | 28398755 |
| Alpha-2A adrenergic receptor | IC50 | = | 900.0 | nM | 6.05 | Antagonist activity at human A2A receptor by cAMP assay | 28398755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Mus musculus | 13 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | 15-hydroxyprostaglandin dehydrogenase [NAD(+)] | 4 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Plasma | 3 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Mu-type opioid receptor | 3 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Liver | 2 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Unchecked | 2 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Alpha-2A adrenergic receptor | 2 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Cytochrome P450 2B6 | 1 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Cytochrome P450 2C8 | 1 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Cytochrome P450 2C9 | 1 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Cytochrome P450 2C19 | 1 |
| 28398755 | 10.1021/acs.jmedchem.7b00271 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine