Compound Detail
CHEMBL5566114
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Basic Information
| ChEMBL ID | CHEMBL5566114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQGOUGLKAOTADC-UIKWRGBMSA-N |
2
Targets
3
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
336.3
MW (Da)
0.57
ALogP
5
HBA
3
HBD
119.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 CHEMBL5580 | IC50 | 10.05 | 10.05 | 0.1 | 1 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 CHEMBL5925 | IC50 | 10.05 | 9.055 | 0.1 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4386.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4397.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 932.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 965.0 | ng.hr.mL-1 | Mus musculus |
| CL | 21.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 0.352 | ug.mL-1 | Mus musculus |
| F | 4.2 | % | Mus musculus |
| MRT | 0.31 | hr | Mus musculus |
| MRT | 2.6 | hr | Mus musculus |
| T1/2 | 1.01 | hr | Mus musculus |
| T1/2 | 0.56 | hr | Mus musculus |
| Tmax | 0.75 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 0.09 | nM | 10.05 | Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as ... | 38387074 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | IC50 | = | 0.09 | nM | 10.05 | Inhibition of human ENPP3 using p-Nph-5'-TMP incubated for 40 mins by absorbance... | 38387074 |
| Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | IC50 | = | 8.8 | nM | 8.06 | Inhibition of ENPP1 in human MDA-MB-231 cells using p-Nph-5'-TMP as substrate at... | 38387074 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38387074 | 10.1021/acs.jmedchem.3c02288 | ADMET | 18 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | Stimulator of interferon genes protein | 6 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | 4T1 | 5 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 2 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 | 1 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | 3',5'-cyclic-AMP phosphodiesterase 4A | 1 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | THP1-Dual | 1 |
| 38387074 | 10.1021/acs.jmedchem.3c02288 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine