Compound Detail
CHEMBL3103191
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 | CHEMBL3103191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRABOMKMQRYXIK-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
447.6
MW (Da)
2.88
ALogP
9
HBA
3
HBD
113.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.0
Kd 1 meas. best 10.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase II subunit alpha CHEMBL3629 | Kd | 10.32 | 10.32 | 0.0 | 1 |
| Casein kinase II CHEMBL2095191 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 161.12 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Fu | 0.26 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase II subunit alpha | Kd | = | 0.0482 | nM | 10.32 | Binding affinity to His-tagged recombinant human CK2alpha (6 to 335 residues) af... | 26985319 |
| Casein kinase II | IC50 | = | 1.0 | nM | 9.0 | Inhibition of CK2 in human DLD1 HA-myr-AKT1 cells assessed as suppression of AKT... | 26985319 |
| Unchecked | IC50 | = | 75.0 | nM | 7.12 | Inhibition of CK2 in mouse L-Wnt3a cells assessed as suppression of Wnt3a-mediat... | 26985319 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human ERG expressed in CHO cells by patch clamp assay | 26985319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Liver microsome | 3 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | NON-PROTEIN TARGET | 3 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Hepatocyte | 2 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Rattus norvegicus | 2 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Casein kinase II subunit alpha | 2 |
| 24900617 | 10.1021/ml400410p | HCT-116 | 1 |
| 24900617 | 10.1021/ml400410p | Casein kinase II subunit alpha' | 1 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Unchecked | 1 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Casein kinase II | 1 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | No relevant target | 1 |
| 26985319 | 10.1021/acsmedchemlett.5b00452 | Molecular identity unknown | 1 |
Data from ChEMBL 36 via Core Engine