Compound Detail
CHEMBL3692450
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CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2
Basic Information
| ChEMBL ID | CHEMBL3692450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYLUNVLDXOSFLG-JOCHJYFZSA-N |
2
Targets
6
Activities
2
Assay Types
13
PK Parameters
12
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
0.96
ALogP
8
HBA
3
HBD
145.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Ki 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | Ki | 9.52 | 9.3933 | 0.3 | 3 |
| Mitogen-activated protein kinase kinase kinase 14 CHEMBL5888 | IC50 | 7.4 | 7.285 | 40.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 6.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 25.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 29.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 7.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 51.0 | % | Rattus norvegicus |
| F | 140.0 | % | Canis lupus familiaris |
| Vd | 1.4 | L.kg-1 | Rattus norvegicus |
| Vd | 0.9 | L.kg-1 | Macaca fascicularis |
| Vd | 1.1 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.3 | nM | 9.52 | Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kin... | - |
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.47 | nM | 9.33 | Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay | 28005357 |
| Mitogen-activated protein kinase kinase kinase 14 | Ki | = | 0.47 | nM | 9.33 | Inhibition of NIK (unknown origin) | 33199201 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of NIK (unknown origin) expressed in HEK293 cells assessed as decreas... | 28005357 |
| Mitogen-activated protein kinase kinase kinase 14 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of NIK in human HeLa cells assessed as decrease in antilymphotoxin-be... | 28005357 |
| HEK293 | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against HEK293 cells assessed as effect on cell viability after 24 ... | 28005357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Mitogen-activated protein kinase kinase kinase 14 | 4 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Liver | 4 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Rattus norvegicus | 3 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Canis familiaris | 3 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | No relevant target | 2 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | ADMET | 2 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Cynomolgus monkey | 2 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | HEK293 | 1 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Transcription factor p65 | 1 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | PI3-kinase p110-delta/p85-alpha | 1 |
| 28005357 | 10.1021/acs.jmedchem.6b01363 | Plasma | 1 |
| 33199201 | 10.1016/j.bmc.2020.115856 | Mitogen-activated protein kinase kinase kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine