Compound Detail
CHEMBL3735192
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Basic Information
| ChEMBL ID | CHEMBL3735192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDXVECHDYOYVRS-WSDLNYQXSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
3.15
ALogP
6
HBA
4
HBD
111.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 4.77 | 4.675 | 17100.0 | 2 |
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 4.64 | 4.52 | 23070.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of human recombinant SphK2 preincubated for 5 mins followed by substr... | - |
| Sphingosine kinase 1 | IC50 | = | 23070.0 | nM | 4.64 | Inhibition of human recombinant SphK1 preincubated for 5 mins followed by substr... | - |
| Sphingosine kinase 2 | IC50 | = | 26330.0 | nM | 4.58 | Inhibition of GST-tagged full length human recombinant SPHK2 expressed in baculo... | 27255176 |
| Sphingosine kinase 1 | IC50 | = | 40210.0 | nM | 4.4 | Inhibition of GST-tagged full length human recombinant SPHK1 expressed in baculo... | 27255176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00312H | Sphingosine kinase 2 | 3 |
| - | 10.1039/C4MD00312H | Sphingosine kinase 1 | 3 |
| - | 10.1039/C4MD00312H | NON-PROTEIN TARGET | 1 |
| 27255176 | 10.1016/j.bmc.2016.05.047 | Sphingosine kinase 1 | 1 |
| 27255176 | 10.1016/j.bmc.2016.05.047 | Sphingosine kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine