Compound Detail
CHEMBL1719232
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Basic Information
| ChEMBL ID | CHEMBL1719232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMZSWXAOQBTCCW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
345.5
MW (Da)
3.30
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Luciferin 4-monooxygenase CHEMBL3701 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1857.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1429.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 546.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 607.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 3720.0 | nM | Mus musculus |
| Cmax | 1.28 | umol/Kg | Mus musculus |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 5.78 | hr | Mus musculus |
| T1/2 | 5.44 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Luciferin 4-monooxygenase | IC50 | = | 800.0 | nM | 6.1 | Inhibition of fire fly luciferase | 21819082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21819082 | 10.1021/jm200497t | Plasma | 14 |
| 21819082 | 10.1021/jm200497t | Brain | 14 |
| 21819082 | 10.1021/jm200497t | Survival motor neuron protein | 2 |
| 21819082 | 10.1021/jm200497t | Caco-2 | 2 |
| 21819082 | 10.1021/jm200497t | Luciferin 4-monooxygenase | 1 |
| 21819082 | 10.1021/jm200497t | Liver | 1 |
| 21819082 | 10.1021/jm200497t | ADMET | 1 |
Data from ChEMBL 36 via Core Engine