Compound Detail
CHEMBL4518161
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 | CHEMBL4518161 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBLWVUFVBPWMEM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
295.4
MW (Da)
3.75
ALogP
3
HBA
1
HBD
43.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Acid-sensing ion channel 1/2 CHEMBL4523651 | IC50 | 4.96 | 4.96 | 10900.0 | 1 |
| Acid-sensing ion channel 2 CHEMBL3232695 | IC50 | 4.72 | 4.72 | 18900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 224.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 90.0 | nM | Mus musculus |
| F | 60.0 | % | Mus musculus |
| Vd | 50.9 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1A2 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of CYP1A2 (unknown origin) using pro-luciferin substrates in presence... | 30996808 |
| Acid-sensing ion channel 1/2 | IC50 | = | 10900.0 | nM | 4.96 | Inhibition of pH 6.25-stimulated mouse ASIC1a/2a heterodimer expressed in CHOK1 ... | 30996808 |
| Acid-sensing ion channel 2 | IC50 | = | 18900.0 | nM | 4.72 | Inhibition of pH 5.5-stimulated mouse ASIC2a homomer expressed in CHOK1 cells as... | 30996808 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30996808 | 10.1021/acsmedchemlett.8b00591 | ADMET | 5 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Acid-sensing ion channel 1 | 1 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Acid-sensing ion channel 2 | 1 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Acid-sensing ion channel 1/2 | 1 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | No relevant target | 1 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Albumin | 1 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Cytochrome P450 1A2 | 1 |
Data from ChEMBL 36 via Core Engine