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Compound Detail

CHEMBL4092338

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CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092338
Phase Preclinical
Structure Type MOL
InChI Key YLJNGHKLWZPDSX-LBPRGKRZSA-N
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
13
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
1.78
ALogP
5
HBA
2
HBD
103.5
PSA (Ų)
0.83
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 C18H21N3O4
MW 343.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.51

Activity Summary

IC50 8 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 8.34 7.9229 4.6 7
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 0.023 mL.min-1.kg-1 Rattus norvegicus
F 57.0 % Rattus norvegicus
Fu 0.29 - Homo sapiens
Fu 0.21 - Rattus norvegicus
T1/2 1.2 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 = 4.6 nM 8.34 Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 4.6 nM 8.34 Inhibition of full-length IRAK4 (unknown origin) in presence of ATP by DELFIA as... 38628800
Interleukin-1 receptor-associated kinase 4 IC50 = 4.6 nM 8.34 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 4.6 nM 8.34 Enzymatic DELFIA Assay: Protocol B: To begin the assay, 45 μL of reaction mixtur... -
Interleukin-1 receptor-associated kinase 4 IC50 = 4.6 nM 8.34 IRAK4 Enzymatic DELFIA Assay, Protocol A: This is an in vitro assay to measure I... -
Interleukin-1 receptor-associated kinase 4 IC50 = 133.0 nM 6.88 Inhibition of IRAK4 in human PBMC assessed as reduction in R848-stimulated TNF a... 28498658
Interleukin-1 receptor-associated kinase 4 IC50 = 133.0 nM 6.88 Inhibition of IRAK4 in human PBMC cells assessed as reduction in R848-stimulated... 38628800
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 30000.0 nM 4.52 Inhibition of human ERG 28498658

Literature References

PubMed DOI Target Context # Activities
28498658 10.1021/acs.jmedchem.7b00231 Rattus norvegicus 7
28498658 10.1021/acs.jmedchem.7b00231 Interleukin-1 receptor-associated kinase 4 3
28498658 10.1021/acs.jmedchem.7b00231 Plasma 2
38628800 10.1021/acsmedchemlett.4c00036 Interleukin-1 receptor-associated kinase 4 2
28498658 10.1021/acs.jmedchem.7b00231 Cytochrome P450 2C9 1
28498658 10.1021/acs.jmedchem.7b00231 Cytochrome P450 3A4 1
28498658 10.1021/acs.jmedchem.7b00231 Cytochrome P450 2D6 1
28498658 10.1021/acs.jmedchem.7b00231 Cytochrome P450 2C8 1
28498658 10.1021/acs.jmedchem.7b00231 Cytochrome P450 1A2 1
28498658 10.1021/acs.jmedchem.7b00231 MDCKII-LE 1
28498658 10.1021/acs.jmedchem.7b00231 Liver 1
28498658 10.1021/acs.jmedchem.7b00231 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28498658 10.1021/acs.jmedchem.7b00231 No relevant target 1

Data from ChEMBL 36 via Core Engine