Compound Detail
CHEMBL584899
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N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
Basic Information
| ChEMBL ID | CHEMBL584899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFBUSLHLJVREKP-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
4.24
ALogP
10
HBA
1
HBD
117.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 8 CHEMBL2276 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2959.15 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 500.0 | nM | Rattus norvegicus |
| F | 27.0 | % | Rattus norvegicus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| Vd | 0.6 | L.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 | = | 39.0 | nM | 7.41 | Inhibition of JNK1 by time resolved fluorescence assay | 19947601 |
| Mitogen-activated protein kinase 10 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of JNK3 by time resolved fluorescence assay | 19947601 |
| Unchecked | IC50 | = | 82.0 | nM | 7.09 | Inhibition of c-jun phosphorylation in rat INS-1 cells | 19947601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19947601 | 10.1021/jm901351f | Rattus norvegicus | 6 |
| 19947601 | 10.1021/jm901351f | Unchecked | 4 |
| 19947601 | 10.1021/jm901351f | ADMET | 2 |
| 19947601 | 10.1021/jm901351f | Liver microsomes | 2 |
| 19947601 | 10.1021/jm901351f | Mitogen-activated protein kinase 8 | 1 |
| 19947601 | 10.1021/jm901351f | Mitogen-activated protein kinase 10 | 1 |
| 19947601 | 10.1021/jm901351f | Cytochrome P450 2C9 | 1 |
| 19947601 | 10.1021/jm901351f | Cytochrome P450 2D6 | 1 |
| 19947601 | 10.1021/jm901351f | Cytochrome P450 3A4 | 1 |
| 19947601 | 10.1021/jm901351f | Cytochrome P450 1A2 | 1 |
| 19947601 | 10.1021/jm901351f | Mus musculus | 1 |
| 19947601 | 10.1021/jm901351f | Brain | 1 |
Data from ChEMBL 36 via Core Engine