Compound Detail
CHEMBL5407736
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NC(=O)[C@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5407736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBJLWNREUTVKJU-QGZVFWFLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
3.42
ALogP
6
HBA
1
HBD
111.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sphingosine kinase 2 CHEMBL3023 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.72 | 4.72 | 19240.0 | 1 |
| Sphingosine kinase 1 CHEMBL4394 | IC50 | 4.66 | 4.66 | 21850.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.61 | 4.61 | 24360.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.59 | 4.59 | 25590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sphingosine kinase 2 | IC50 | = | 2.404 | nM | 8.62 | Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent p... | 37586181 |
| MGC-803 | IC50 | = | 19240.0 | nM | 4.72 | Antiproliferative activity against human MGC-803 cells assessed as cell growth i... | 37586181 |
| Sphingosine kinase 1 | IC50 | = | 21850.0 | nM | 4.66 | Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 m... | 37586181 |
| MCF7 | IC50 | = | 24360.0 | nM | 4.61 | Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... | 37586181 |
| U-937 | IC50 | = | 25590.0 | nM | 4.59 | 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 | MCF7 | 2 |
| 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 | U-937 | 1 |
| 37586181 | 10.1016/j.bmc.2023.117441 | MGC-803 | 1 |
Data from ChEMBL 36 via Core Engine