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Compound Detail

CHEMBL3613982

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O=C(COc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613982
Phase Preclinical
Structure Type MOL
InChI Key NWKRQKGWRQQSMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
2.90
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O4S
MW 424.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylcholine:ceramide cholinephosphotransferase 1
CHEMBL3611965
 IC50 4.64 4.64 23100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Phosphatidylcholine:ceramide cholinephosphotransferase 1 IC50 = 23100.0 nM 4.64 Inhibition of sphingomyelin synthase-1 (unknown origin) expressed in HeLa cells ... 26314925

Literature References

PubMed DOI Target Context # Activities
26314925 10.1016/j.bmc.2015.07.060 Phosphatidylcholine:ceramide cholinephosphotransferase 1 1

Data from ChEMBL 36 via Core Engine