Compound Detail
CHEMBL5561973
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Basic Information
| ChEMBL ID | CHEMBL5561973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRFOQHHFWYWAST-UHFFFAOYSA-N |
24
Targets
29
Activities
1
Assay Types
24
PK Parameters
20
Publications
0
Known Names
Molecular Properties
494.2
MW (Da)
4.26
ALogP
5
HBA
1
HBD
42.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 29 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 8.68 | 8.4 | 2.1 | 2 |
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 8.68 | 8.4 | 2.1 | 2 |
| Cyclin-dependent kinase 19 CHEMBL6002 | IC50 | 8.6 | 8.1 | 2.5 | 2 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.24 | 8.24 | 5.7 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | IC50 | 8.09 | 8.09 | 8.2 | 1 |
| Serine/threonine-protein kinase haspin CHEMBL1075163 | IC50 | 7.87 | 7.87 | 13.6 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | IC50 | 7.84 | 7.84 | 14.3 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.5 | 7.5 | 31.4 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 7.37 | 7.37 | 42.6 | 1 |
| Mitogen-activated protein kinase 15 CHEMBL5198 | IC50 | 7.22 | 7.22 | 59.7 | 1 |
| Casein kinase II subunit alpha' CHEMBL4070 | IC50 | 7.19 | 7.19 | 64.9 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 7.06 | 6.885 | 87.4 | 2 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 6.91 | 6.91 | 124.1 | 1 |
| Casein kinase I isoform alpha CHEMBL2793 | IC50 | 6.88 | 6.88 | 132.3 | 1 |
| Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292 | IC50 | 6.8 | 6.8 | 158.0 | 1 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 6.71 | 6.71 | 197.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.63 | 6.63 | 236.1 | 1 |
| Rho-associated protein kinase 1 CHEMBL3231 | IC50 | 6.45 | 6.45 | 353.0 | 1 |
| Homeodomain-interacting protein kinase 3 CHEMBL4577 | IC50 | 6.3 | 6.3 | 502.9 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.34 | 5.205 | 4580.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
| Serine/threonine-protein kinase TAO1 CHEMBL5261 | IC50 | 5.17 | 5.17 | 6678.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23883.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1903.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5587.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 12515.0 | ng.hr.mL-1 | Macaca mulatta |
| CL | 14.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 70.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 12.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 13.0 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 2.276 | ug.mL-1 | Mus musculus |
| Cmax | 0.1898 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.475 | ug.mL-1 | Canis lupus familiaris |
| Cmax | 1.098 | ug.mL-1 | Macaca mulatta |
| F | 67.0 | % | Mus musculus |
| F | 89.0 | % | Rattus norvegicus |
| F | 85.0 | % | Canis lupus familiaris |
| F | 218.0 | % | Macaca mulatta |
| T1/2 | 5.04 | hr | Mus musculus |
| T1/2 | 2.53 | hr | Rattus norvegicus |
| T1/2 | 4.75 | hr | Canis lupus familiaris |
| T1/2 | 7.0 | hr | Macaca mulatta |
| Tmax | 1.5 | hr | Mus musculus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Canis lupus familiaris |
| Tmax | 4.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine