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Compound Detail

CHEMBL3605056

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NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605056
Phase Preclinical
Structure Type MOL
InChI Key ZYLHCSSOEGIFAO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

481.3
MW (Da)
3.21
ALogP
6
HBA
4
HBD
108.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24IN7O
MW 481.34
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ULK1
CHEMBL6006
 IC50 6.92 6.92 120.0 1
Serine/threonine-protein kinase ULK2
CHEMBL5435
 IC50 6.44 6.44 360.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ULK1 IC50 = 120.0 nM 6.92 Inhibition of SUMO-tagged ULK1 (unknown origin) kinase domain expressed in KRX c... 26275681
Serine/threonine-protein kinase ULK2 IC50 = 360.0 nM 6.44 Inhibition of SUMO-tagged ULK2 (unknown origin) kinase domain expressed in KRX c... 26275681
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial IC50 = 710.0 nM 6.15 Inhibition of recombinant PDK1 (unknown origin) using PDK1tide substrate incubat... 26275681

Literature References

PubMed DOI Target Context # Activities
26275681 10.1016/j.bmc.2015.07.034 Interleukin-1 receptor-associated kinase 4 1
26275681 10.1016/j.bmc.2015.07.034 HeLa 1
26275681 10.1016/j.bmc.2015.07.034 Serine/threonine-protein kinase ULK1 1
26275681 10.1016/j.bmc.2015.07.034 Serine/threonine-protein kinase ULK2 1
26275681 10.1016/j.bmc.2015.07.034 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
26275681 10.1016/j.bmc.2015.07.034 Calcium/calmodulin-dependent protein kinase kinase 2 1
26275681 10.1016/j.bmc.2015.07.034 Tyrosine-protein kinase SYK 1
26275681 10.1016/j.bmc.2015.07.034 Serine/threonine-protein kinase TBK1 1
26275681 10.1016/j.bmc.2015.07.034 High affinity nerve growth factor receptor 1
26275681 10.1016/j.bmc.2015.07.034 Serine/threonine-protein kinase PAK 4 1
26275681 10.1016/j.bmc.2015.07.034 AMP-activated protein kinase, AMPK 1
26275681 10.1016/j.bmc.2015.07.034 Tyrosine-protein kinase JAK2 1
26275681 10.1016/j.bmc.2015.07.034 Vascular endothelial growth factor receptor 1
26275681 10.1016/j.bmc.2015.07.034 Ribosomal protein S6 kinase alpha-1 1
26275681 10.1016/j.bmc.2015.07.034 Dual specificity mitogen-activated protein kinase kinase 1 1
26275681 10.1016/j.bmc.2015.07.034 Mitogen-activated protein kinase kinase kinase 7 1
26275681 10.1016/j.bmc.2015.07.034 MAP/microtubule affinity-regulating kinase 3 1
26275681 10.1016/j.bmc.2015.07.034 Serine/threonine-protein kinase D1 1
26275681 10.1016/j.bmc.2015.07.034 Mitogen-activated protein kinase kinase kinase 11 1

Data from ChEMBL 36 via Core Engine