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Compound Detail

CHEMBL4100091

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COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100091
Phase Preclinical
Structure Type MOL
InChI Key DKOZNISSKWTTSU-JTQLQIEISA-N
1
Targets
8
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
1.00
ALogP
5
HBA
2
HBD
103.5
PSA (Ų)
0.86
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 C16H17N3O4
MW 315.33
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.30

Activity Summary

IC50 8 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 8.12 7.6425 7.6 8

Pharmacokinetic Data

Parameter Value Units Species
CL 9.0 mL.min-1.g-1 Homo sapiens
CL 0.035 mL.min-1.kg-1 Rattus norvegicus
F 44.0 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 7.6 nM 8.12 Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 7.6 nM 8.12 Inhibition of full-length IRAK4 (unknown origin) in presence of ATP by DELFIA as... 38628800
Interleukin-1 receptor-associated kinase 4 IC50 = 7.6 nM 8.12 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 7.6 nM 8.12 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 7.6 nM 8.12 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 24.0 nM 7.62 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 347.0 nM 6.46 Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF a... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 347.0 nM 6.46 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 Rattus norvegicus 3
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 No relevant target 1
28498658 10.1021/acs.jmedchem.7b00231 MDCKII-LE 1
28498658 10.1021/acs.jmedchem.7b00231 Liver 1

Data from ChEMBL 36 via Core Engine