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Compound Detail

CHEMBL3353203

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O=c1[nH]c(N2CCOCC2)nc(N[C@H]2CNCC[C@@H]2F)c1-c1nc2ccccc2s1

Basic Information

ChEMBL ID CHEMBL3353203
Phase Preclinical
Structure Type MOL
InChI Key BAEMOWYINAFWKT-JSGCOSHPSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.00
ALogP
8
HBA
3
HBD
95.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23FN6O2S
MW 430.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
IC50 7.85 7.85 14.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
25479567 10.1021/jm5016044 Interleukin-1 receptor-associated kinase 4 1

Data from ChEMBL 36 via Core Engine