Compound Detail
CHEMBL5091818
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Basic Information
| ChEMBL ID | CHEMBL5091818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYGRZGUFWCNCCR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
2.83
ALogP
5
HBA
1
HBD
66.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| DNA-directed RNA polymerase I subunit RPA1 CHEMBL3286067 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3640.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 518.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 122.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 30.8 | ng.hr.mL-1 | Mus musculus |
| CL | 508.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 132.0 | mL.min-1.g-1 | Mus musculus |
| CL | 1057.8 | mL.min-1.g-1 | Rattus norvegicus |
| Cmax | 214.77 | nM | Mus musculus |
| Cmax | 35.97 | nM | Mus musculus |
| F | 13.0 | % | Mus musculus |
| T1/2 | 7.52 | hr | Mus musculus |
| T1/2 | 1.22 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 38.0 | nM | 7.42 | Cytotoxicity against human A-375 cells assessed as reduction in cell viability i... | 35450366 |
| DNA-directed RNA polymerase I subunit RPA1 | IC50 | = | 210.0 | nM | 6.68 | Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation mea... | 35450366 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3640.0 | nM | 5.44 | Inhibition on hERG expressed in HEK293 cells by Qpatch method | 35450366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450366 | 10.1021/acsmedchemlett.1c00660 | ADMET | 12 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | DNA-directed RNA polymerase I subunit RPA1 | 2 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | Unchecked | 2 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | A-375 | 1 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | Cytochrome P450 1A2 | 1 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine