Compound Detail
CHEMBL5419612
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Basic Information
| ChEMBL ID | CHEMBL5419612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXEPPXMJHUHZMH-XMMPIXPASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.93
ALogP
4
HBA
1
HBD
81.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 6.02 | 6.02 | 960.2 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.34 | 4.34 | 45630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | IC50 | = | 960.2 | nM | 6.02 | Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent p... | 37586181 |
| U-937 | IC50 | = | 45630.0 | nM | 4.34 | Antiproliferative activity against human U-937 cells assessed as cell growth inh... | 37586181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37586181 | 10.1016/j.bmc.2023.117441 | Sphingosine kinase 1 | 1 |
| 37586181 | 10.1016/j.bmc.2023.117441 | Sphingosine kinase 2 | 1 |
| 37586181 | 10.1016/j.bmc.2023.117441 | MCF7 | 1 |
| 37586181 | 10.1016/j.bmc.2023.117441 | U-937 | 1 |
| 37586181 | 10.1016/j.bmc.2023.117441 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine