Compound Detail
CHEMBL4216004
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Basic Information
| ChEMBL ID | CHEMBL4216004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANPWZZNJYGIQMA-FQEVSTJZSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
0.19
ALogP
6
HBA
2
HBD
114.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.09
IC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | Ki | 9.09 | 9.08 | 0.8 | 2 |
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 14.9 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.808 | nM | 9.09 | NIK Enzyme Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-i... | - |
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.86 | nM | 9.07 | Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cell... | 29940120 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 84.0 | nM | 7.08 | Inhibition of NIK (unknown origin) expressed in HEK293 cells harboring NFkB-Luc ... | 29940120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29940120 | 10.1021/acs.jmedchem.8b00678 | ADMET | 2 |
| 29940120 | 10.1021/acs.jmedchem.8b00678 | Mitogen-activated protein kinase kinase kinase 14 | 2 |
| 29940120 | 10.1021/acs.jmedchem.8b00678 | Serine/threonine-protein kinase D1 | 1 |
| 29940120 | 10.1021/acs.jmedchem.8b00678 | Mitogen-activated protein kinase kinase kinase kinase 5 | 1 |
| 29940120 | 10.1021/acs.jmedchem.8b00678 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine