Compound Detail
CHEMBL3393598
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O=C(NCCN1CCN(C2CCC2)CC1)c1cccc(-n2ncc3cc(Nc4ccccc4Cl)ccc32)c1
Basic Information
| ChEMBL ID | CHEMBL3393598 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNEVMXDLGBKOSK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.1
MW (Da)
5.32
ALogP
6
HBA
2
HBD
65.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 0.055 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay | 25415535 |
| Mitogen-activated protein kinase 8 | IC50 | = | 970.0 | nM | 6.01 | Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay | 25415535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25415535 | 10.1021/jm501212r | Rattus norvegicus | 3 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 8 | 1 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 10 | 1 |
Data from ChEMBL 36 via Core Engine