Compound Detail
CHEMBL473080
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Basic Information
| ChEMBL ID | CHEMBL473080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNQXYQNMPSACKT-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
1.47
ALogP
4
HBA
3
HBD
100.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Kd 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991 | IC50 | 7.4 | 7.4 | 39.8 | 2 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
| A549 CHEMBL392 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
| Venus kinase receptor 2 CHEMBL5169215 | Kd | 5.6 | 5.6 | 2530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rho-associated protein kinase 1 | IC50 | = | 19.95 | nM | 7.7 | Inhibition of human recombinant ROCK1 | 19349179 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 39.81 | nM | 7.4 | Inhibition of human recombinant IKK2 | 19349179 |
| Inhibitor of nuclear factor kappa-B kinase subunit beta | IC50 | = | 39.81 | nM | 7.4 | Inhibition of human IKKbeta using GST-IkappaBalpha as substrate | 23501112 |
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | IC50 | = | 251.19 | nM | 6.6 | Inhibition of human recombinant IKK1 | 19349179 |
| A549 | IC50 | = | 630.96 | nM | 6.2 | Inhibition of TNF-alpha-induced NF-kappaB receptor activation in human A549 cell... | 19349179 |
| Venus kinase receptor 2 | Kd | = | 2530.0 | nM | 5.6 | Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ... | 36385939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3988181 | Unchecked | 2 |
| 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 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Schistosoma mansoni | 1 |
| 36385939 | 10.1021/acsmedchemlett.2c00248 | Venus kinase receptor 2 | 1 |
| 23501112 | 10.1016/j.ejmech.2013.01.045 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 19349179 | 10.1016/j.bmcl.2009.03.034 | A549 | 1 |
| 19349179 | 10.1016/j.bmcl.2009.03.034 | Rho-associated protein kinase 1 | 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