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Compound Detail

CHEMBL5597002

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Oc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCC[C@H]2O)c2c1C1CCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597002
Phase Preclinical
Structure Type MOL
InChI Key UODGCBIHLUWFFP-DCNYZXSGSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
4.95
ALogP
5
HBA
3
HBD
78.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N3O2
MW 419.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.29

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 7.1 79.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 79.0 nM 7.1 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