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Compound Detail

CHEMBL4085735

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CC(C)c1c[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085735
Phase Preclinical
Structure Type MOL
InChI Key BMDKUTRDPMRROC-JOCQHMNTSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

301.4
MW (Da)
3.37
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.91
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N5
MW 301.44
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.90

Activity Summary

IC50 4 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 8.32 8.115 4.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Interleukin-1 receptor-associated kinase 4 IC50 = 4.786 nM 8.32 Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 5.0 nM 8.3 Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... 29172502
Interleukin-1 receptor-associated kinase 4 IC50 = 5.0 nM 8.3 Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculo... 29398441
Interleukin-1 receptor-associated kinase 4 IC50 = 29.0 nM 7.54 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
29398441 10.1016/j.bmc.2018.01.008 Interleukin-1 receptor-associated kinase 4 2
29398441 10.1016/j.bmc.2018.01.008 ADMET 2
29172502 10.1021/acs.jmedchem.7b01290 No relevant target 1
29172502 10.1021/acs.jmedchem.7b01290 ADMET 1
29398441 10.1016/j.bmc.2018.01.008 No relevant target 1

Data from ChEMBL 36 via Core Engine