Compound Detail
CHEMBL5393904
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O=C(c1cccc(CNc2n[nH]c3cccc(Cl)c23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL5393904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZECOHPFWGOCWLO-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
19
PK Parameters
14
Publications
0
Known Names
Molecular Properties
542.9
MW (Da)
5.73
ALogP
4
HBA
2
HBD
81.3
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.07 | 7.07 | 85.2 | 2 |
| TRAF2 and NCK-interacting protein kinase CHEMBL4527 | IC50 | 6.43 | 6.43 | 367.3 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 6.37 | 6.37 | 423.2 | 1 |
| Serine/threonine-protein kinase D3 CHEMBL2595 | IC50 | 6.21 | 6.21 | 624.1 | 1 |
| Cyclin-dependent kinase-like 3 CHEMBL1163117 | IC50 | 6.17 | 6.17 | 668.5 | 1 |
| Mitogen-activated protein kinase 9 CHEMBL4179 | IC50 | 5.03 | 5.03 | 9270.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 526.16 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 530.72 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 573.32 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 574.64 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5068.82 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6090.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 88.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 31.46 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.58 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 39.35 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 904.49 | nM | Rattus norvegicus |
| Cmax | 1038.96 | nM | Rattus norvegicus |
| Cmax | 3590.31 | nM | Rattus norvegicus |
| F | 90.52 | % | Rattus norvegicus |
| Fu | 0.031 | - | Mus musculus |
| T1/2 | 0.2367 | hr | Homo sapiens |
| T1/2 | 0.9 | hr | Rattus norvegicus |
| T1/2 | 0.64 | hr | Rattus norvegicus |
| T1/2 | 3.47 | 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 | = | 85.21 | nM | 7.07 | Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate inc... | 36649216 |
| Mitogen-activated protein kinase 10 | IC50 | = | 85.21 | nM | 7.07 | Inhibition of JNK3 (unknown origin) by kinase profiling assay | 36649216 |
| TRAF2 and NCK-interacting protein kinase | IC50 | = | 367.3 | nM | 6.43 | Inhibition of TNIK (unknown origin) by kinase profiling assay | 36649216 |
| Vascular endothelial growth factor receptor 3 | IC50 | = | 423.2 | nM | 6.37 | Inhibition of FLT4 (unknown origin) by kinase profiling assay | 36649216 |
| Serine/threonine-protein kinase D3 | IC50 | = | 624.1 | nM | 6.21 | Inhibition of PKD3 (unknown origin) by kinase profiling assay | 36649216 |
| Cyclin-dependent kinase-like 3 | IC50 | = | 668.5 | nM | 6.17 | Inhibition of CDKL3 (unknown origin) by kinase profiling assay | 36649216 |
| Mitogen-activated protein kinase 9 | IC50 | = | 9270.0 | nM | 5.03 | Inhibition of JNK2 (unknown origin) by kinase profiling assay | 36649216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36649216 | 10.1021/acs.jmedchem.2c01410 | ADMET | 41 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | SH-SY5Y | 29 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Mus musculus | 17 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Unchecked | 8 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Mitogen-activated protein kinase 8 | 4 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Mitogen-activated protein kinase 10 | 4 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Mitogen-activated protein kinase 9 | 3 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Cyclin-dependent kinase-like 3 | 2 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Serine/threonine-protein kinase D3 | 2 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Vascular endothelial growth factor receptor 3 | 2 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | TRAF2 and NCK-interacting protein kinase | 2 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Dual specificity mitogen-activated protein kinase kinase 4 | 1 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Dual specificity mitogen-activated protein kinase kinase 7 | 1 |
| 36649216 | 10.1021/acs.jmedchem.2c01410 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine