Compound Detail
CHEMBL461557
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Basic Information
| ChEMBL ID | CHEMBL461557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRJSFOFBYVFKCP-OAQYLSRUSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.87
ALogP
7
HBA
3
HBD
87.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.22
EC50 1 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK12/Cyclin K CHEMBL4106169 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 5.74 | 800.0 | 3 |
| HEK293 CHEMBL614818 | IC50 | 5.88 | 5.88 | 1330.0 | 1 |
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK12/Cyclin K | EC50 | = | 17.0 | nM | 7.77 | Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in ... | 38579492 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 600.0 | nM | 6.22 | Inhibition of recombinant CDK2/cyclin E | 19846305 |
| SH-SY5Y | IC50 | = | 750.0 | nM | 6.12 | Antiproliferative activity against human SH-SY5Y cells assessed as survival afte... | 18698753 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of pig brain CK1 | 18698753 |
| HEK293 | IC50 | = | 1330.0 | nM | 5.88 | Antiproliferative activity against HEK293 cells assessed as survival after 48 hr... | 18698753 |
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of recombinant CDK2/cyclin A | 19846305 |
| Unchecked | IC50 | = | 2520.0 | nM | 5.6 | Inhibition of human recombinant CDK5/p25 by scintillation method | 18698753 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of starfish oocyte CDK1/cyclin B by scintillation method | 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 |
| 19846305 | 10.1016/j.bmcl.2009.10.025 | NON-PROTEIN TARGET | 1 |
| 19846305 | 10.1016/j.bmcl.2009.10.025 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 19846305 | 10.1016/j.bmcl.2009.10.025 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 24936234 | 10.1021/ml3002083 | Cyclin-dependent kinase 2/cyclin A | 1 |
| 24936234 | 10.1021/ml3002083 | Voltage-dependent N-type calcium channel subunit alpha-1B | 1 |
| 38579492 | 10.1016/j.bmc.2024.117653 | CDK12/Cyclin K | 1 |
Data from ChEMBL 36 via Core Engine