Compound Detail
CHEMBL258721
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Basic Information
| ChEMBL ID | CHEMBL258721 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSQPNXBTPUXMQN-UHFFFAOYSA-N |
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
473.4
MW (Da)
4.50
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.05
EC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 9 CHEMBL3116 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 7.454 | 9.0 | 5 |
| CDK12/Cyclin K CHEMBL4106169 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 6.55 | 6.55 | 282.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.12 | 6.12 | 754.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Cdk3/cyclin E | 18077363 |
| Cyclin-dependent kinase 9 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Cdk9 | 18077363 |
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of Cdk5/p35 | 18077363 |
| CDK12/Cyclin K | EC50 | = | 12.0 | nM | 7.92 | Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in ... | 38852339 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Cdk2/ cyclin E | 18077363 |
| Unchecked | IC50 | = | 48.0 | nM | 7.32 | Inhibition of Cdk1/cyclin B | 18077363 |
| Cyclin-dependent kinase 7/ cyclin H | IC50 | = | 71.0 | nM | 7.15 | Inhibition of Cdk7/H/MAT1 | 18077363 |
| CDK6/cyclin D3 | IC50 | = | 282.0 | nM | 6.55 | Inhibition of Cdk6/cyclin D3 | 18077363 |
| Glycogen synthase kinase-3 beta | IC50 | = | 754.0 | nM | 6.12 | Inhibition of GSK3-beta | 18077363 |
| Unchecked | IC50 | = | 839.0 | nM | 6.08 | Inhibition of Cdk4/cyclin D1 | 18077363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18077363 | 10.1073/pnas.0708800104 | Unchecked | 5 |
| 23398362 | 10.1042/bj20121418 | Insulin-like growth factor 1 receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Insulin receptor | 4 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 5/CDK5 activator 1 | 4 |
| 23398362 | 10.1042/bj20121418 | cGMP-dependent protein kinase 1 | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase HCK | 4 |
| 23398362 | 10.1042/bj20121418 | Protein kinase C beta type | 4 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase Lck | 4 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase mTOR | 4 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 2/cyclin A | 2 |
| 23398362 | 10.1042/bj20121418 | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 23398362 | 10.1042/bj20121418 | Fibroblast growth factor receptor 3 | 2 |
| 23398362 | 10.1042/bj20121418 | Ephrin type-A receptor 4 | 2 |
| 23398362 | 10.1042/bj20121418 | Calcium/calmodulin-dependent protein kinase type 1D | 2 |
| 23398362 | 10.1042/bj20121418 | Casein kinase I isoform gamma-3 | 2 |
| 23398362 | 10.1042/bj20121418 | Tyrosine-protein kinase ABL2 | 2 |
| 23398362 | 10.1042/bj20121418 | SRSF protein kinase 3 | 2 |
| 23398362 | 10.1042/bj20121418 | Serine/threonine-protein kinase MARK1 | 2 |
| 18077363 | 10.1073/pnas.0708800104 | Glycogen synthase kinase-3 beta | 2 |
| 23398362 | 10.1042/bj20121418 | Cyclin-dependent kinase 2/cyclin E | 2 |
Data from ChEMBL 36 via Core Engine