Compound Detail
CHEMBL5178905
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Basic Information
| ChEMBL ID | CHEMBL5178905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OYJBHGSSAJNKJF-CQSZACIVSA-N |
3
Targets
3
Activities
2
Assay Types
18
PK Parameters
8
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
3.43
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Kd 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 3 CHEMBL2109 | Kd | 7.15 | 7.15 | 71.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7249.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 8635.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9895.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16991.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1730.2 | mL.min-1.g-1 | Mus musculus |
| CL | 121.4 | mL.min-1.g-1 | Canis lupus familiaris |
| CL | 46.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 9787.49 | nM | Mus musculus |
| Cmax | 7675.81 | nM | Mus musculus |
| F | 33.0 | % | Mus musculus |
| Ka | 5.08 | 10^4/Ms | Homo sapiens |
| MRT | 7.32 | hr | Mus musculus |
| MRT | 12.52 | hr | Mus musculus |
| T1/2 | 9.29 | hr | Mus musculus |
| T1/2 | 8.67 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Vd | 7.76 | L.kg-1 | Mus musculus |
| Vd | 3.68 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity mitogen-activated protein kinase kinase 3 | Kd | = | 71.0 | nM | 7.15 | Binding affinity to CM5 chip immobilized human MKK3 (20 to 347 residues) express... | 35442672 |
| RAW264.7 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of LPS-induced TNFalpha production in mouse RAW264.7 cells preincubat... | 35442672 |
| Unchecked | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of MKK3-p38-elF4E signaling pathway in mouse RAW264.7 cells assessed ... | 35442672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35442672 | 10.1021/acs.jmedchem.1c02198 | Mus musculus | 85 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | ADMET | 28 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | Unchecked | 15 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | Dual specificity mitogen-activated protein kinase kinase 3 | 6 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | RAW264.7 | 2 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | No relevant target | 1 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35442672 | 10.1021/acs.jmedchem.1c02198 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine