Compound Detail
CHEMBL1761554
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Basic Information
| ChEMBL ID | CHEMBL1761554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGQHCYUSXPTRID-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
6
PK Parameters
9
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.19
ALogP
10
HBA
1
HBD
98.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL4092 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| Transcription factor Jun CHEMBL4977 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2857.11 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 700.0 | nM | Rattus norvegicus |
| F | 28.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Vd | 0.8 | l | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of JNK1 by HRTF | 21316221 |
| Mitogen-activated protein kinase 8 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay | 25415535 |
| Mitogen-activated protein kinase 10 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of JNK3 by HRTF | 21316221 |
| Mitogen-activated protein kinase 9 | IC50 | = | 90.0 | nM | 7.05 | Inhibition of JNK2 (unknown origin) by time-resolved fluorescence assay | 25415535 |
| Transcription factor Jun | IC50 | = | 310.0 | nM | 6.51 | Inhibition of c-Jun | 21316221 |
| Mitogen-activated protein kinase 10 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of JNK3-mediated c-jun phosphorylation in rat INS1 cells | 25415535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21316221 | 10.1016/j.bmcl.2011.01.079 | Rattus norvegicus | 6 |
| 21316221 | 10.1016/j.bmcl.2011.01.079 | Mitogen-activated protein kinase 10 | 1 |
| 21316221 | 10.1016/j.bmcl.2011.01.079 | Mitogen-activated protein kinase 8 | 1 |
| 21316221 | 10.1016/j.bmcl.2011.01.079 | Transcription factor Jun | 1 |
| 21316221 | 10.1016/j.bmcl.2011.01.079 | Plasma | 1 |
| 21316221 | 10.1016/j.bmcl.2011.01.079 | Brain | 1 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 10 | 1 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 8 | 1 |
| 25415535 | 10.1021/jm501212r | Mitogen-activated protein kinase 9 | 1 |
Data from ChEMBL 36 via Core Engine