Compound Detail
CHEMBL520954
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Basic Information
| ChEMBL ID | CHEMBL520954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RULRLUFVKXIRNZ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
2.07
ALogP
4
HBA
2
HBD
78.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Kd 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| Serine/threonine-protein kinase Nek1 CHEMBL5855 | IC50 | 5.37 | 5.26 | 4300.0 | 2 |
| Venus kinase receptor 2 CHEMBL5169215 | Kd | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 199.53 | nM | 6.7 | Inhibition of human recombinant IKK2 | 19349179 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 794.33 | nM | 6.1 | Inhibition of human recombinant IKK1 | 19349179 |
| Serine/threonine-protein kinase Nek1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human recombinant NEK1 (1 to 505 residues) using RLGRDKYKTLRQIRQ a... | 35081715 |
| Serine/threonine-protein kinase Nek1 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of human recombinant NEK1 (1 to 505 residues) using ULight-p70 S6K pe... | 35081715 |
| Venus kinase receptor 2 | Kd | = | 8200.0 | nM | 5.09 | Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ... | 36385939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35081715 | 10.1021/acs.jmedchem.0c02118 | Serine/threonine-protein kinase Nek1 | 3 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek2 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek11 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek10 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek9 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek7 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek6 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek5 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek4 | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek3 | 1 |
| 19349179 | 10.1016/j.bmcl.2009.03.034 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 30108900 | 10.1039/C7MD00510E | Serine/threonine-protein kinase Nek1 | 1 |
| 35081715 | 10.1021/acs.jmedchem.0c02118 | Serine/threonine-protein kinase Nek2 | 1 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Schistosoma mansoni | 1 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Venus kinase receptor 2 | 1 |
| - | 10.6019/CHEMBL3988181 | Unchecked | 1 |
| 19349179 | 10.1016/j.bmcl.2009.03.034 | Inhibitor of nuclear factor kappa-B kinase subunit alpha | 1 |
Data from ChEMBL 36 via Core Engine