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Compound Detail

CHEMBL5081829

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CN(C)C(=O)c1ccc(N2Cc3c(ccnc3-c3ccc(F)cc3OCC(F)(F)F)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5081829
Phase Preclinical
Structure Type MOL
InChI Key QVMAVQGRUXVAPD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

473.4
MW (Da)
4.69
ALogP
4
HBA
0
HBD
62.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19F4N3O3
MW 473.43
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.32

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ceramide glucosyltransferase
CHEMBL2063
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ceramide glucosyltransferase IC50 = 700.0 nM 6.16 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 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35188773 10.1021/acs.jmedchem.1c02078 ADMET 1

Data from ChEMBL 36 via Core Engine