Compound Detail
CHEMBL1733803
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Basic Information
| ChEMBL ID | CHEMBL1733803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HAVNRFQWAXTDTI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
3.27
ALogP
6
HBA
1
HBD
71.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Luciferin 4-monooxygenase CHEMBL3701 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 77768.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 103094.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2167.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3115.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 44400.0 | nM | Mus musculus |
| Cmax | 1.23 | umol/Kg | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 11.18 | hr | Mus musculus |
| T1/2 | 13.69 | hr | Mus musculus |
| Tmax | 0.083 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Luciferin 4-monooxygenase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of fire fly luciferase | 21819082 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21819082 | 10.1021/jm200497t | Plasma | 24 |
| 21819082 | 10.1021/jm200497t | Brain | 14 |
| 21819082 | 10.1021/jm200497t | Survival motor neuron protein | 3 |
| 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