Compound Detail
CHEMBL3814849
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Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCc4ccc(C(F)(F)F)cc4)ccc3c2)no1
Basic Information
| ChEMBL ID | CHEMBL3814849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGKWEAMVXLGQKS-BOXHHOBZSA-N |
| Parent Compound | CHEMBL3815191 |
| Active Moiety | CHEMBL3815191 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
5.52
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | Ki | 5.99 | 5.99 | 1020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | Ki | = | 1020.0 | nM | 5.99 | Inhibition of human recombinant SphK2 using sphingosine as substrate incubated f... | 26985306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Sphingosine kinase 1 | 2 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Sphingosine kinase 2 | 2 |
| 26985306 | 10.1021/acsmedchemlett.5b00304 | Unchecked | 1 |
| 33445156 | 10.1016/j.ejmech.2020.113121 | Sphingosine kinase 1 | 1 |
| 33445156 | 10.1016/j.ejmech.2020.113121 | Sphingosine kinase 2 | 1 |
| 33445156 | 10.1016/j.ejmech.2020.113121 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine