Compound Detail
CHEMBL5194984
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
O=P([O-])(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5194984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHPSLTOOUSTOBR-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5201755 |
| Active Moiety | CHEMBL5201755 |
2
Targets
5
Activities
1
Assay Types
10
PK Parameters
3
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
8.45
ALogP
5
HBA
1
HBD
55.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 84 CHEMBL3714079 | IC50 | 7.13 | 6.8925 | 74.0 | 4 |
| G-protein coupled receptor 84 CHEMBL4523386 | IC50 | 6.34 | 6.34 | 454.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 562.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1422.0 | ng.hr.mL-1 | Mus musculus |
| CL | 23.67 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 373.13 | nM | Mus musculus |
| F | 15.7 | % | Mus musculus |
| MRT | 0.932 | hr | Mus musculus |
| MRT | 4.05 | hr | Mus musculus |
| T1/2 | 1.62 | hr | Mus musculus |
| T1/2 | 1.14 | hr | Mus musculus |
| Tmax | 1.67 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 84 | IC50 | = | 74.8 | nM | 7.13 | Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galph... | 35195005 |
| G-protein coupled receptor 84 | IC50 | = | 74.0 | nM | 7.13 | Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galph... | 37053384 |
| G-protein coupled receptor 84 | IC50 | = | 118.0 | nM | 6.93 | Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galph... | 35195005 |
| G-protein coupled receptor 84 | IC50 | = | 413.0 | nM | 6.38 | Antagonist activity at human GPR84 expressed in HEK293 cells assessed as reversa... | 35195005 |
| G-protein coupled receptor 84 | IC50 | = | 454.0 | nM | 6.34 | Antagonist activity at mouse GPR84 expressed in HEK293 cells assessed as reducti... | 35195005 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35195005 | 10.1021/acs.jmedchem.1c01813 | ADMET | 11 |
| 35195005 | 10.1021/acs.jmedchem.1c01813 | G-protein coupled receptor 84 | 4 |
| 37053384 | 10.1021/acs.jmedchem.3c00053 | G-protein coupled receptor 84 | 1 |
Data from ChEMBL 36 via Core Engine