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Compound Detail

CHEMBL4085199

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COc1cc2c(OC[C@H]3NC(=O)[C@@]4(F)[C@@H]3[C@@H]4C)nccc2cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085199
Phase Preclinical
Structure Type MOL
InChI Key TXXWLJLVRXFEGV-JJPNKOBSSA-N
1
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
1.19
ALogP
5
HBA
2
HBD
103.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN3O4
MW 359.36
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.11

Activity Summary

IC50 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 9.22 8.8086 0.6 7

Pharmacokinetic Data

Parameter Value Units Species
CL 8.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 0.6 nM 9.22 Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 0.6 nM 9.22 Inhibition of full-length IRAK4 (unknown origin) in presence of ATP by DELFIA as... 38628800
Interleukin-1 receptor-associated kinase 4 IC50 = 0.6 nM 9.22 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.6 nM 9.22 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 0.6 nM 9.22 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 16.8 nM 7.78 Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF a... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 16.8 nM 7.78 Inhibition of IRAK4 in human PBMC cells assessed as reduction in R848-stimulated... 38628800

Literature References

PubMed DOI Target Context # Activities
28498658 10.1021/acs.jmedchem.7b00231 Interleukin-1 receptor-associated kinase 4 2
38628800 10.1021/acsmedchemlett.4c00036 Interleukin-1 receptor-associated kinase 4 2
28498658 10.1021/acs.jmedchem.7b00231 MDCKII-LE 1
28498658 10.1021/acs.jmedchem.7b00231 Liver 1

Data from ChEMBL 36 via Core Engine