Compound Detail
CHEMBL4748198
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
Cc1cc(O[C@H]2CC[C@H](C(C)(C)C)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4748198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVRMGFKQCUEJMS-HZCBDIJESA-N |
2
Targets
3
Activities
3
Assay Types
9
PK Parameters
12
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
6.43
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 10.0
IC50 1 meas. best 6.26
Ki 1 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | EC50 | 10.0 | 10.0 | 0.1 | 1 |
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.26 | 6.26 | 553.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1416.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6515.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 12.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2163.98 | nM | Rattus norvegicus |
| F | 92.0 | % | Rattus norvegicus |
| Fu | 0.006 | - | Homo sapiens |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
| Tmax | 0.75 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | EC50 | = | 0.1 | nM | 10.0 | Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells... | 33738061 |
| Sphingosine 1-phosphate receptor 5 | Ki | = | 4.4 | nM | 8.36 | Binding affinity to recombinant human S1P5 receptor expressed in Chem-1 cell mem... | 33738061 |
| Unchecked | IC50 | = | 553.0 | nM | 6.26 | Antimigratory activity against mouse Natural killer cells assessed as inhibition... | 33738061 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738061 | 10.1021/acsmedchemlett.0c00631 | ADMET | 18 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 1 | 2 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 5 | 2 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Unchecked | 2 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 2 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 3 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Sphingosine 1-phosphate receptor 4 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Cytochrome P450 3A4 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Cytochrome P450 1A2 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Cytochrome P450 2C9 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Cytochrome P450 2C19 | 1 |
| 33738061 | 10.1021/acsmedchemlett.0c00631 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine