Compound Detail
CHEMBL1973936
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Basic Information
| ChEMBL ID | CHEMBL1973936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VETBKPDTHQZBKH-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.01
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Ki 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 CHEMBL2274 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 6.66 | 6.66 | 221.0 | 1 |
| G protein-coupled receptor kinase 5 CHEMBL5678 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Cyclin-dependent kinase 8 CHEMBL5719 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 127000.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 49259.73 | nM | Mus musculus |
| T1/2 | 4.9 | hr | Mus musculus |
| Tmax | 0.83 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine 1-phosphate receptor 5 | IC50 | = | 1.0 | nM | 9.0 | Displacement of [33P]S1P from S1P5 receptor (unknown origin) expressed in HEK ce... | 26509640 |
| Sphingosine 1-phosphate receptor 1 | IC50 | = | 221.0 | nM | 6.66 | Displacement of [33P]S1P from S1P1 receptor (unknown origin) expressed in HEK ce... | 26509640 |
| G protein-coupled receptor kinase 5 | Ki | = | 794.33 | nM | 6.1 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
| Cyclin-dependent kinase 8 | Ki | = | 3162.28 | nM | 5.5 | PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Mus musculus | 4 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 1 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Sphingosine 1-phosphate receptor 5 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Unchecked | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | No relevant target | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Molecular identity unknown | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | ADMET | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 1A2 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 2C9 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 2D6 | 1 |
| 26509640 | 10.1021/acs.jmedchem.5b00928 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine