Compound Detail
CHEMBL583979
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Basic Information
| ChEMBL ID | CHEMBL583979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJTVTVAQRCRXSM-KRWDZBQOSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
3.24
ALogP
3
HBA
3
HBD
75.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.85
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | Ki | 5.85 | 5.85 | 1400.0 | 3 |
| Sphingosine kinase 2 CHEMBL1075305 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
| Sphingosine kinase 2 CHEMBL3023 | Ki | 4.51 | 4.51 | 31000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 1 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human sphingosine kinase 1 by off chip mobility shift assay | 19800228 |
| Sphingosine kinase 1 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant SPHK1 expressed in baculovirus-infected Sf9 cell... | 21495716 |
| Sphingosine kinase 1 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of SPHK1 | 21495716 |
| Sphingosine kinase 1 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of purified human SphK1 assessed as inhibition of formation of [33P]-... | 23845219 |
| Sphingosine kinase 2 | Ki | = | 31000.0 | nM | 4.51 | Inhibition of mouse recombinant SPHK2 expressed in baculovirus-infected Sf9 cell... | 21495716 |
| Sphingosine kinase 2 | Ki | = | 31000.0 | nM | 4.51 | Inhibition of SPHK2 | 21495716 |
| Sphingosine kinase 2 | Ki | = | 31000.0 | nM | 4.51 | Inhibition of purified human SphK2 assessed as inhibition of formation of [33P]-... | 23845219 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21495716 | 10.1021/jm2001053 | Sphingosine kinase 1 | 4 |
| 21495716 | 10.1021/jm2001053 | Sphingosine kinase 2 | 2 |
| 19800228 | 10.1016/j.bmcl.2009.09.022 | Sphingosine kinase 1 | 1 |
| 19800228 | 10.1016/j.bmcl.2009.09.022 | Sphingosine kinase 2 | 1 |
| 21495716 | 10.1021/jm2001053 | Unchecked | 1 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Sphingosine kinase 2 | 1 |
| 23845219 | 10.1016/j.bmcl.2013.06.030 | Sphingosine kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine