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Compound Detail

CHEMBL5091003

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CC(C)(O)c1ccc(NC(=O)c2cccc(-c3ccccc3OCC(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091003
Phase Preclinical
Structure Type MOL
InChI Key HRFOBIJVVXGSTB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

430.4
MW (Da)
5.17
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.57
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21F3N2O3
MW 430.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ceramide glucosyltransferase
CHEMBL2063
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ceramide glucosyltransferase IC50 = 170.0 nM 6.77 Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated... 35188773

Literature References

PubMed DOI Target Context # Activities
35188773 10.1021/acs.jmedchem.1c02078 Ceramide glucosyltransferase 1
35188773 10.1021/acs.jmedchem.1c02078 No relevant target 1
35188773 10.1021/acs.jmedchem.1c02078 ADMET 1

Data from ChEMBL 36 via Core Engine