Compound Detail
CHEMBL4779254
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
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@]3(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4779254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKKRJIZEQTTZMZ-SGYUKASKSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.7
MW (Da)
6.41
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 183 CHEMBL3259470 | EC50 | 9.99 | 9.99 | 0.1 | 1 |
| G-protein coupled receptor 183 CHEMBL4802001 | EC50 | 8.97 | 8.97 | 1.1 | 1 |
| G-protein coupled receptor 183 CHEMBL3259471 | EC50 | 8.79 | 8.79 | 1.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.0 | hr | Mus musculus |
| T1/2 | 0.5167 | hr | Rattus norvegicus |
| T1/2 | 2.183 | hr | Homo sapiens |
| T1/2 | 10.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 183 | EC50 | = | 0.102 | nM | 9.99 | Agonist activity at Go2-q-coupled human EBI2 expressed in COS7 cell membranes as... | 27658369 |
| G-protein coupled receptor 183 | EC50 | = | 1.08 | nM | 8.97 | Agonist activity at Go2-q-coupled rat EBI2 expressed in COS7 cell membranes asse... | 27658369 |
| G-protein coupled receptor 183 | EC50 | = | 1.64 | nM | 8.79 | Agonist activity at Go2-q-coupled mouse EBI2 expressed in COS7 cell membranes as... | 27658369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27658369 | 10.1016/j.bmcl.2016.09.029 | G-protein coupled receptor 183 | 6 |
| 27658369 | 10.1016/j.bmcl.2016.09.029 | ADMET | 4 |
Data from ChEMBL 36 via Core Engine