Compound Detail
CHEMBL3828553
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Basic Information
| ChEMBL ID | CHEMBL3828553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJIQEAIHEGJBFE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
2.75
ALogP
7
HBA
1
HBD
99.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK8/Cyclin C CHEMBL3038474 | IC50 | 8.96 | 8.625 | 1.1 | 2 |
| Cyclin-C/Cyclin-dependent kinase 19 CHEMBL3883323 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
| Mus musculus CHEMBL375 | IC50 | 7.75 | 7.75 | 17.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 52.0 | mL.min-1.g-1 | Mus musculus |
| CL | 26.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 61.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 32.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 21.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 18.0 | % | Mus musculus |
| F | 57.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK8/Cyclin C | IC50 | = | 1.1 | nM | 8.96 | Competitive binding affinity to full length His-tagged human recombinant CDK8/cy... | 27326329 |
| CDK8/Cyclin C | IC50 | = | 5.1 | nM | 8.29 | Binding affinity to human CDK8 (1 to 464 residues)/cyclin C (1 to 283 residues) ... | 27326329 |
| Cyclin-C/Cyclin-dependent kinase 19 | IC50 | = | 5.6 | nM | 8.25 | Binding affinity to human CDK19 (1 to 502 residues)/cyclin C (1 to 283 residues)... | 27326329 |
| Cyclin-dependent kinase 8 | IC50 | = | 7.2 | nM | 8.14 | Binding affinity to CDK8 (unknown origin) expressed in human 7dF3 cells preincub... | 27326329 |
| Mus musculus | IC50 | = | 17.9 | nM | 7.75 | In vivo inhibition of STAT1 phosphorylation at ser727 in human SW620 cells harbo... | 27326329 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27326329 | 10.1021/acsmedchemlett.6b00022 | ADMET | 7 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Mus musculus | 5 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | CDK8/Cyclin C | 3 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Rattus norvegicus | 3 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Cyclin-C/Cyclin-dependent kinase 19 | 2 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Cyclin-dependent kinase 8 | 1 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Vascular endothelial growth factor receptor 3 | 1 |
| 27326329 | 10.1021/acsmedchemlett.6b00022 | Aldehyde oxidase | 1 |
Data from ChEMBL 36 via Core Engine