Compound Detail
CHEMBL4553144
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COc1ccc(-c2nn(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)cc2-c2ccncc2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL4553144 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFOKXQSPITZZJM-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names
Molecular Properties
549.0
MW (Da)
7.53
ALogP
5
HBA
1
HBD
69.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.66
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 6.47 | 6.47 | 336.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.88 | 4.88 | 13070.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1452.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1460.2 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 164.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 168.8 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 90.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 60.48 | nM | Rattus norvegicus |
| F | 11.32 | % | Rattus norvegicus |
| T1/2 | 6.4 | hr | Rattus norvegicus |
| T1/2 | 7.3 | hr | Rattus norvegicus |
| Tmax | 1.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human p38alpha using MBP as substrate by [gamma-33P]-ATP assay | 31520926 |
| THP-1 | IC50 | = | 58.0 | nM | 7.24 | Inhibition of LPS-induced TNFalpha production in human THP1 cells incubated for ... | 31520926 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 158.0 | nM | 6.8 | Inhibition of human BRAF V600E mutant using MEK1 as substrate by [gamma-34P]-ATP... | 31520926 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 336.0 | nM | 6.47 | Inhibition of human RAF1 using MEK1 as substrate by [gamma-33P]-ATP assay | 31520926 |
| Mitogen-activated protein kinase 14 | EC50 | = | 520.0 | nM | 6.28 | Inhibition of recombinant Nanoluc-tagged p38alpha (unknown origin) expressed in ... | 31520926 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 13070.0 | nM | 4.88 | Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b... | 31520926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31520926 | 10.1016/j.ejmech.2019.111684 | ADMET | 16 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Mitogen-activated protein kinase 14 | 4 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Unchecked | 4 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Serine/threonine-protein kinase B-raf | 3 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | RAF proto-oncogene serine/threonine-protein kinase | 2 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Hepatocyte growth factor receptor | 2 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Tyrosine-protein kinase ABL1 | 2 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Rattus norvegicus | 2 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Aurora kinase A | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Serine/threonine-protein kinase A-Raf | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Mast/stem cell growth factor receptor Kit | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | ALK tyrosine kinase receptor | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | RAC-alpha serine/threonine-protein kinase | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | DNA-dependent protein kinase catalytic subunit | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Epidermal growth factor receptor | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Mitogen-activated protein kinase 1 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31520926 | 10.1016/j.ejmech.2019.111684 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
Data from ChEMBL 36 via Core Engine