Compound Detail
CHEMBL4587871
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Basic Information
| ChEMBL ID | CHEMBL4587871 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBZUNQYMPCKRHD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
3.90
ALogP
3
HBA
1
HBD
29.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Acid-sensing ion channel 2 CHEMBL3232695 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Mus musculus |
| Cmax | - | - | Mus musculus |
| F | - | % | Mus musculus |
| Vd | - | - | Mus musculus |
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 CYP1A2 (unknown origin) using pro-luciferin substrates in presence... | 30996808 |
| Cytochrome P450 2D6 | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of CYP2D6 (unknown origin) using pro-luciferin substrates in presence... | 30996808 |
| Acid-sensing ion channel 2 | IC50 | = | 8200.0 | nM | 5.09 | 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 |
| 30996808 | 10.1021/acsmedchemlett.8b00591 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine