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Compound Detail

CHEMBL5426621

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O=C(NCCO)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426621
Phase Preclinical
Structure Type MOL
InChI Key XYOHRJTWSKIUBA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
2.69
ALogP
6
HBA
2
HBD
97.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClN3O4
MW 373.80
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 4.7 4.7 20060.0 1
MGC-803
CHEMBL3706566
 IC50 4.43 4.43 37000.0 1
MCF7
CHEMBL387
 IC50 4.26 4.26 55230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 20060.0 nM 4.7 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 37586181
MGC-803 IC50 = 37000.0 nM 4.43 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 37586181
MCF7 IC50 = 55230.0 nM 4.26 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 2 2
37586181 10.1016/j.bmc.2023.117441 Sphingosine kinase 1 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