Compound Detail
CHEMBL4862107
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[2H]C([2H])([2H])O[C@H]1CC[C@H](Nc2ncc(C(N)=O)c(N[C@@H]3CCC[C@H](O)C3)n2)CC1
Basic Information
| ChEMBL ID | CHEMBL4862107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNQLQDZACRVRIW-OBMAMOENSA-N |
| Parent Compound | CHEMBL4847078 |
| Active Moiety | CHEMBL4847078 |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
363.5
MW (Da)
1.66
ALogP
7
HBA
4
HBD
122.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 363.46 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 123.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULig... | 34894681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34894681 | 10.1021/acs.jmedchem.1c01716 | ADMET | 6 |
| 34894681 | 10.1021/acs.jmedchem.1c01716 | Mitogen-activated protein kinase 8 | 1 |
Data from ChEMBL 36 via Core Engine