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Compound Detail

CHEMBL5557364

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O=S(=O)(Nc1cccc(-c2ccc(O)c(O)c2)c1)c1ccc(F)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5557364
Phase Preclinical
Structure Type MOL
InChI Key BICDLDRIJMXNGC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.72
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13F4NO4S
MW 427.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endoplasmic reticulum aminopeptidase 1
CHEMBL5939
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endoplasmic reticulum aminopeptidase 1 IC50 = 7000.0 nM 5.16 Inhibition of ERAP1 (unknown origin) using L-pNA as susbtrate 39011823

Literature References

PubMed DOI Target Context # Activities
39011823 10.1021/acs.jmedchem.4c00840 Endoplasmic reticulum aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine