Compound Detail
CHEMBL461556
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL461556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQRBOMYWGJFNEB-HXUWFJFHSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
4.26
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.96
EC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK12/Cyclin K CHEMBL4106169 | EC50 | 7.44 | 7.44 | 36.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.96 | 5.7533 | 1100.0 | 3 |
| HEK293 CHEMBL614818 | IC50 | 5.81 | 5.81 | 1540.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.77 | 5.77 | 1690.0 | 1 |
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 4.45 | 4.45 | 35500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK12/Cyclin K | EC50 | = | 36.0 | nM | 7.44 | Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in ... | 38579492 |
| Unchecked | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of pig brain CK1 | 18698753 |
| HEK293 | IC50 | = | 1540.0 | nM | 5.81 | Antiproliferative activity against HEK293 cells assessed as survival after 48 hr... | 18698753 |
| SH-SY5Y | IC50 | = | 1690.0 | nM | 5.77 | Antiproliferative activity against human SH-SY5Y cells assessed as survival afte... | 18698753 |
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of human recombinant CDK5/p25 by scintillation method | 18698753 |
| Unchecked | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of starfish oocyte CDK1/cyclin B by scintillation method | 18698753 |
| Glycogen synthase kinase-3 | IC50 | = | 35500.0 | nM | 4.45 | Inhibition of pig brain GSK3alpha/beta | 18698753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18698753 | 10.1021/jm800109e | Unchecked | 3 |
| 18698753 | 10.1021/jm800109e | Glycogen synthase kinase-3 | 1 |
| 18698753 | 10.1021/jm800109e | SH-SY5Y | 1 |
| 18698753 | 10.1021/jm800109e | HEK293 | 1 |
| 38579492 | 10.1016/j.bmc.2024.117653 | CDK12/Cyclin K | 1 |
Data from ChEMBL 36 via Core Engine