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Compound Detail

CHEMBL2333048

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CCCCCCNC(=O)n1cc(F)c(=O)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333048
Phase Preclinical
Structure Type MOL
InChI Key UIRPYMKPNKAPPJ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
0.82
ALogP
5
HBA
1
HBD
73.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H18FN3O3
MW 271.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 4.66
IC50 1 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acid ceramidase
CHEMBL2331070
 IC50 7.89 7.89 13.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acid ceramidase IC50 = 13.0 nM 7.89 Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells us... 23614460
NON-PROTEIN TARGET EC50 = 22000.0 nM 4.66 Antiproliferative activity against human SW403 cells after 72 hrs by MTT assay 23614460

Literature References

PubMed DOI Target Context # Activities
23614460 10.1021/jm301879g NON-PROTEIN TARGET 1
23614460 10.1021/jm301879g Acid ceramidase 1

Data from ChEMBL 36 via Core Engine