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Compound Detail

CHEMBL3353204

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NCCNc1cccc2nc(-c3c(N[C@@H]4CCCNC4)nc(N4CCOCC4)[nH]c3=O)sc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353204
Phase Preclinical
Structure Type MOL
InChI Key BQBZFGSCIOUIGJ-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

470.6
MW (Da)
1.42
ALogP
10
HBA
5
HBD
133.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H30N8O2S
MW 470.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 16.0 nM 7.8 Inhibition of IRAK4 (unknown origin) 25479567

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