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Compound Detail

CHEMBL3353189

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Cl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(N)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3353189
Phase Preclinical
Structure Type MOL
InChI Key BSMIYHUOMIWALH-UHFFFAOYSA-N
Parent Compound CHEMBL3546135
Active Moiety CHEMBL3546135
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.3
MW (Da)
1.80
ALogP
8
HBA
3
HBD
141.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15ClF3N7O3
MW 445.79
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.92

Activity Summary

IC50 1 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.62 9.62 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 0.24 nM 9.62 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