Compound Detail
CHEMBL3604889
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Basic Information
| ChEMBL ID | CHEMBL3604889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTEKTGDVSARYDS-LLVKDONJSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
3.42
ALogP
6
HBA
2
HBD
81.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
EC50 1 meas. best 6.3
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 CHEMBL2345 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Serine/threonine-protein kinase VRK2 CHEMBL1649059 | Ki | 7.75 | 7.75 | 17.8 | 1 |
| Serine/threonine-protein kinase VRK1 CHEMBL1293199 | Ki | 7.0 | 7.0 | 100.7 | 1 |
| Ribosomal protein S6 kinase alpha-3 CHEMBL3297641 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosomal protein S6 kinase alpha-3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant Histidine-tagged RSK2 using biotin-AGAGRSRHSSYPA... | 26270416 |
| Serine/threonine-protein kinase VRK2 | Ki | = | 17.8 | nM | 7.75 | Inhibition of full-length VRK2 (unknown origin) assessed as inhibition constant ... | 38780468 |
| Serine/threonine-protein kinase VRK1 | Ki | = | 100.7 | nM | 7.0 | Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 ... | 38780468 |
| Ribosomal protein S6 kinase alpha-3 | EC50 | = | 500.0 | nM | 6.3 | Inhibition of RSK2 in mouse BAF cells expressing activated FGFR assessed as redu... | 26270416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26270416 | 10.1021/acs.jmedchem.5b00450 | Ribosomal protein S6 kinase alpha-3 | 2 |
| 26270416 | 10.1021/acs.jmedchem.5b00450 | Serine/threonine-protein kinase PLK1 | 1 |
| 38780468 | 10.1021/acs.jmedchem.3c02250 | Serine/threonine-protein kinase VRK1 | 1 |
| 38780468 | 10.1021/acs.jmedchem.3c02250 | Serine/threonine-protein kinase VRK2 | 1 |
| 38780468 | 10.1021/acs.jmedchem.3c02250 | Small ribosomal subunit protein eS6 | 1 |
| 38780468 | 10.1021/acs.jmedchem.3c02250 | Casein kinase I | 1 |
Data from ChEMBL 36 via Core Engine