Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4473269

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473269
Phase Preclinical
Structure Type MOL
InChI Key LGCXMCBXSOYDBH-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
2.53
ALogP
7
HBA
1
HBD
81.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O3
MW 393.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 8.44
Ki 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 8.44 7.8067 3.6 3
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 8.3 8.2933 5.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 3.6 nM 8.44 Inhibition of IRAK4 in human whole blood assessed as inhibition of R848-induced ... 32184965
Interleukin-1 receptor-associated kinase 4 Ki = 5.0 nM 8.3 Inhibition of recombinant full-length N-terminal His6-tagged human IRAK4 express... 32184965
Interleukin-1 receptor-associated kinase 4 Ki = 5.0 nM 8.3 Biological Assay: Kinase activities were assayed using the Transcreener-Fluorece... -
Interleukin-1 receptor-associated kinase 4 Ki = 5.3 nM 8.28 Inhibition of human recombinant full length His6-tagged IRAK4 expressed in bacul... 31082230
Interleukin-1 receptor-associated kinase 4 IC50 = 6.1 nM 8.21 Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay 37163947
Interleukin-1 receptor-associated kinase 4 IC50 = 170.0 nM 6.77 Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in ... 31082230

Literature References

PubMed DOI Target Context # Activities
32184965 10.1021/acsmedchemlett.9b00380 Interleukin-1 receptor-associated kinase 4 3
31082230 10.1021/acs.jmedchem.9b00439 Interleukin-1 receptor-associated kinase 4 2
32184965 10.1021/acsmedchemlett.9b00380 No relevant target 1
32184965 10.1021/acsmedchemlett.9b00380 Unchecked 1
31082230 10.1021/acs.jmedchem.9b00439 No relevant target 1
31082230 10.1021/acs.jmedchem.9b00439 Unchecked 1
31082230 10.1021/acs.jmedchem.9b00439 ADMET 1
37163947 10.1016/j.ejmech.2023.115453 Interleukin-1 receptor-associated kinase 4 1

Data from ChEMBL 36 via Core Engine