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Compound Detail

CHEMBL4579427

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COc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4579427
Phase Preclinical
Structure Type MOL
InChI Key XWLIUWSVNWAFDJ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
2.49
ALogP
7
HBA
1
HBD
92.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N6O3
MW 476.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 7.48 7.4 33.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 8.333 mL.min-1.kg-1 Rattus norvegicus
F 41.0 % Rattus norvegicus
T1/2 2.9 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 = 33.0 nM 7.48 Inhibition of IRAK4 (unknown origin) 30530193
Interleukin-1 receptor-associated kinase 4 IC50 = 33.0 nM 7.48 Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM... -
Interleukin-1 receptor-associated kinase 4 IC50 = 57.0 nM 7.24 Inhibition of N-terminal GST-tagged recombinant human IRAK4 expressed in baculov... 38228402

Literature References

PubMed DOI Target Context # Activities
38228402 10.1021/acs.jmedchem.3c01714 ADMET 6
38228402 10.1021/acs.jmedchem.3c01714 Cytochrome P450 3A4 2
38228402 10.1021/acs.jmedchem.3c01714 Cytochrome P450 1A2 2
30530193 10.1016/j.ejmech.2018.11.072 Interleukin-1 receptor-associated kinase 4 1
38228402 10.1021/acs.jmedchem.3c01714 Interleukin-1 receptor-associated kinase 4 1
38228402 10.1021/acs.jmedchem.3c01714 Cytochrome P450 2C8 1
38228402 10.1021/acs.jmedchem.3c01714 Cytochrome P450 2C9 1
38228402 10.1021/acs.jmedchem.3c01714 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine