Compound Detail
CHEMBL5075517
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Basic Information
| ChEMBL ID | CHEMBL5075517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNNLALAKVYCIRQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.70
ALogP
5
HBA
2
HBD
75.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 3970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of recombinant human hepatic CYP1A2 expressed in baculovirus insect c... | 35450366 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3970.0 | nM | 5.4 | Inhibition on hERG expressed in HEK293 cells by Qpatch method | 35450366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450366 | 10.1021/acsmedchemlett.1c00660 | Cytochrome P450 1A2 | 1 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | DNA-directed RNA polymerase I subunit RPA1 | 1 |
| 35450366 | 10.1021/acsmedchemlett.1c00660 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine