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Compound Detail

CHEMBL5408050

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NC(=O)CNC(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408050
Phase Preclinical
Structure Type MOL
InChI Key KXFUPXHFYZQBOH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.55
ALogP
6
HBA
2
HBD
120.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F3N4O4
MW 420.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.81

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.07 5.07 8436.0 1
MGC-803
CHEMBL3706566
 IC50 4.96 4.96 10920.0 1
MCF7
CHEMBL387
 IC50 4.4 4.4 39720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 8436.0 nM 5.07 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 37586181
MGC-803 IC50 = 10920.0 nM 4.96 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 37586181
MCF7 IC50 = 39720.0 nM 4.4 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 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