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Compound Detail

CHEMBL4064168

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CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C(C)(C)C)c23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064168
Phase Preclinical
Structure Type MOL
InChI Key HCBANTSERUTQBP-JOCQHMNTSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
3.54
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29N5
MW 315.47
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 6.85 6.47 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 140.0 nM 6.85 Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... 29172502
Interleukin-1 receptor-associated kinase 4 IC50 = 810.0 nM 6.09 Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimu... 29172502

Literature References

PubMed DOI Target Context # Activities
29172502 10.1021/acs.jmedchem.7b01290 Interleukin-1 receptor-associated kinase 4 2
29172502 10.1021/acs.jmedchem.7b01290 No relevant target 1
29172502 10.1021/acs.jmedchem.7b01290 ADMET 1

Data from ChEMBL 36 via Core Engine