Compound Detail
CHEMBL5418449
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N#CCc1cnc(-c2ccc(Cl)c(Cl)c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
Basic Information
| ChEMBL ID | CHEMBL5418449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHJXRSXZOCDBEA-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
4.52
ALogP
7
HBA
1
HBD
99.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.36 | 7.36 | 44.2 | 1 |
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 6.51 | 6.51 | 312.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 838.55 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 902.37 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 816.88 | nM | Rattus norvegicus |
| F | 6.2 | % | Rattus norvegicus |
| T1/2 | 1.75 | hr | Rattus norvegicus |
| T1/2 | 0.21 | 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 | = | 2.0 | nM | 8.7 | Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 9 | IC50 | = | 44.2 | nM | 7.36 | Inhibition of human JNK2 incubated for 40 mins in presence of ATP and [gamma33P-... | 36343411 |
| Mitogen-activated protein kinase 8 | IC50 | = | 312.1 | nM | 6.51 | 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 | 7 |
| 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