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Compound Detail

CHEMBL5407813

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NC(=O)[C@@H]1CCCN1C(=O)c1ccc(OCc2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5407813
Phase Preclinical
Structure Type MOL
InChI Key JBJLWNREUTVKJU-KRWDZBQOSA-N
3
Targets
3
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F3N4O4
MW 460.41
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.71

Activity Summary

IC50 3 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.89 4.89 12810.0 1
MGC-803
CHEMBL3706566
 IC50 4.64 4.64 22910.0 1
U-937
CHEMBL612794
 IC50 4.59 4.59 25600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 12810.0 nM 4.89 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 37586181
MGC-803 IC50 = 22910.0 nM 4.64 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 37586181
U-937 IC50 = 25600.0 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 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