Compound Detail
CHEMBL5405404
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N#CCc1cnc(-c2ccc3c(c2)CCO3)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
Basic Information
| ChEMBL ID | CHEMBL5405404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKBQOEJUXLTCGJ-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
469.6
MW (Da)
3.14
ALogP
8
HBA
1
HBD
109.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.83 | 6.83 | 147.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1085.24 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 2638.7 | nM | Rattus norvegicus |
| F | 86.21 | % | Rattus norvegicus |
| T1/2 | 1.14 | hr | Rattus norvegicus |
| T1/2 | 0.36 | hr | Rattus norvegicus |
| Tmax | 0.67 | 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 | = | 4.1 | nM | 8.39 | Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 9 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 8 | IC50 | = | 147.8 | nM | 6.83 | Inhibition of human JNK1 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36343411 | 10.1016/j.ejmech.2022.114894 | ADMET | 18 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mus musculus | 9 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Cortical neurone | 2 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mitogen-activated protein kinase 10 | 1 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mitogen-activated protein kinase 8 | 1 |
| 36343411 | 10.1016/j.ejmech.2022.114894 | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine