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Compound Detail

CHEMBL5598247

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Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1C1CCC2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5598247
Phase Preclinical
Structure Type MOL
InChI Key PUSDHOXWJIUFMT-DNDXXGFKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
5.34
ALogP
5
HBA
3
HBD
78.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26F3N3O2
MW 433.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.39

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.91 6.91 124.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 124.0 nM 6.91 Inhibition of IL-1beta release in PMA-differentiated/ LPS and nigericin stimulat... 39169676

Literature References

PubMed DOI Target Context # Activities
39169676 10.1021/acs.jmedchem.4c01341 Unchecked 3
39169676 10.1021/acs.jmedchem.4c01341 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine