Compound Detail
CHEMBL5199428
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL5199428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BENMZDAJCRYRCC-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
18
PK Parameters
13
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.75
ALogP
8
HBA
3
HBD
137.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.84
Ki 2 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.84 | 6.84 | 145.3 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.79 | 6.79 | 163.5 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 6.62 | 6.62 | 240.2 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.35 | 6.35 | 443.5 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.3 | 6.3 | 503.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3602.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2098.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 10022.0 | ng.hr.mL-1 | Mus musculus |
| CL | 393.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 33.5 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 7775.1 | nM | Mus musculus |
| Cmax | 10701.28 | nM | Mus musculus |
| Cmax | 19138.53 | nM | Mus musculus |
| F | 43.0 | % | Mus musculus |
| F | 119.0 | % | Mus musculus |
| MRT | 1.29 | hr | Mus musculus |
| MRT | 0.39 | hr | Mus musculus |
| MRT | 0.95 | hr | Mus musculus |
| T1/2 | 2.24 | hr | Mus musculus |
| T1/2 | 0.389 | hr | Mus musculus |
| T1/2 | 0.83 | hr | Mus musculus |
| Tmax | 0.333 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 145.3 | nM | 6.84 | Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
| Adenosine receptor A2a | Ki | = | 163.5 | nM | 6.79 | Displacement of [3H]SCH5826 from human A2AAR incubated for 60 mins by scintillat... | 35390714 |
| Histone deacetylase 2 | IC50 | = | 240.2 | nM | 6.62 | Inhibition of HDAC2 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
| Histone deacetylase 3 | IC50 | = | 443.5 | nM | 6.35 | Inhibition of HDAC3 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates... | 35390714 |
| Adenosine receptor A1 | Ki | = | 503.3 | nM | 6.3 | Displacement of [3H]DPCPX from human A1AR incubated for 60 mins by scintillation... | 35390714 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35390714 | 10.1016/j.ejmech.2022.114326 | ADMET | 23 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | MC-38 | 5 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Unchecked | 2 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A2a | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Histone deacetylase 1 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | CT26 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A1 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A2b | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Adenosine receptor A3 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Histone deacetylase 2 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Histone deacetylase 3 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Histone deacetylase 6 | 1 |
| 35390714 | 10.1016/j.ejmech.2022.114326 | Histone deacetylase 8 | 1 |
Data from ChEMBL 36 via Core Engine