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Compound Detail

CHEMBL3605057

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O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3605057
Phase Preclinical
Structure Type MOL
InChI Key UKBGBACORPRCGG-UHFFFAOYSA-N
17
Targets
34
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
3.65
ALogP
7
HBA
3
HBD
91.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H36N6O2
MW 464.61
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.64

Activity Summary

IC50 31 meas. best 8.96
Kd 3 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ULK2
CHEMBL5435
 IC50 8.96 7.61 1.1 4
Serine/threonine-protein kinase ULK1
CHEMBL6006
 IC50 8.54 7.472 2.9 5
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 7.72 7.434 19.0 5
Serine/threonine-protein kinase MARK1
CHEMBL5940
 IC50 7.57 7.57 27.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 Kd 7.5 7.0667 31.6 3
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 IC50 7.44 6.96 36.0 2
MAP/microtubule affinity-regulating kinase 4
CHEMBL5754
 IC50 7.39 6.945 41.0 2
Serine/threonine-protein kinase 17A
CHEMBL4525
 IC50 7.37 7.37 43.2 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
 IC50 7.28 7.28 52.0 1
Serine/threonine-protein kinase SIK2
CHEMBL5699
 IC50 7.17 7.17 67.0 1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
 IC50 6.8 6.8 160.0 1
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 6.64 6.64 230.0 2
Serine/threonine-protein kinase SIK1
CHEMBL6082
 IC50 6.6 6.6 250.0 1
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial
CHEMBL4766
 IC50 6.38 6.38 421.0 1
Serine/threonine-protein kinase SIK3
CHEMBL6149
 IC50 6.37 6.37 430.0 1
AMPK alpha1/alpha2
CHEMBL3038454
 IC50 6.09 6.09 810.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 IC50 6.05 6.05 900.0 1
NUAK family SNF1-like kinase 2
CHEMBL5698
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ULK2 IC50 = 1.1 nM 8.96 Inhibition of GST-tagged ULK2 (unknown origin) 29509411
Serine/threonine-protein kinase ULK1 IC50 = 2.9 nM 8.54 Inhibition of GST-tagged ULK1 (unknown origin) 29509411
Serine/threonine-protein kinase TBK1 IC50 = 19.0 nM 7.72 Inhibition of TBK1 (unknown origin) 32206239
Serine/threonine-protein kinase TBK1 IC50 = 19.0 nM 7.72 Inhibition of TBK1 (unknown origin) 38147525
Serine/threonine-protein kinase TBK1 IC50 = 23.1 nM 7.64 Inhibition of TBK1 (unknown origin) incubated for 1 hr in presence of ATP by FRE... 36603506
Serine/threonine-protein kinase TBK1 IC50 = 23.1 nM 7.64 Inhibition of TBK1 (unknown origin) 37465301
Serine/threonine-protein kinase MARK1 IC50 = 27.0 nM 7.57 Inhibition of MARK1 (unknown origin) 38147525
Serine/threonine-protein kinase TBK1 Kd = 31.62 nM 7.5 Binding affinity to phosphorylated TBK1 in calyculin A stimulated human Ramos ce... 31097999
MAP/microtubule affinity-regulating kinase 3 IC50 = 36.0 nM 7.44 Inhibition of MARK3 (unknown origin) 38147525
Serine/threonine-protein kinase ULK2 IC50 = 38.0 nM 7.42 Inhibition of ULK2 (unknown origin) after 5 mins in presence of gamma-[32]P-ATP ... 29211480
Serine/threonine-protein kinase ULK2 IC50 = 38.0 nM 7.42 Inhibition of ULK2 (unknown origin) 32961380
MAP/microtubule affinity-regulating kinase 4 IC50 = 41.0 nM 7.39 Inhibition of MARK4 (unknown origin) 38147525
Serine/threonine-protein kinase 17A IC50 = 43.2 nM 7.37 Displacement of tracer K9 from NLuc fused DRAK1 (unknown origin) expressed in HE... 34333981
Serine/threonine-protein kinase ULK1 IC50 = 45.0 nM 7.35 Inhibition of wild type GST-tagged ULK1 (unknown origin) after 5 mins in presenc... 29211480
Serine/threonine-protein kinase ULK1 IC50 = 45.0 nM 7.35 Inhibition of ULK1 (unknown origin) by 32P-ATP radio active assay 32961380
Serine/threonine-protein kinase ULK1 IC50 = 45.0 nM 7.35 Inhibition of human ULK1 by discoverX kinome scan assay 38295689
Serine/threonine-protein kinase MARK2 IC50 = 52.0 nM 7.28 Inhibition of MARK2 (unknown origin) 38147525
Serine/threonine-protein kinase SIK2 IC50 = 67.0 nM 7.17 Inhibition of GST fused recombinant SIK2 (unknown origin) expressed in HEK293 ce... 38147525
Serine/threonine-protein kinase TBK1 Kd = 79.43 nM 7.1 Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture... 31097999
Inhibitor of nuclear factor kappa-B kinase subunit epsilon IC50 = 160.0 nM 6.8 Inhibition of IKKepsilon (unknown origin) 38147525

Literature References

PubMed DOI Target Context # Activities
36603506 10.1016/j.ejmech.2022.115034 Serine/threonine-protein kinase TBK1 5
36603506 10.1016/j.ejmech.2022.115034 Unchecked 4
31097999 10.1021/acsmedchemlett.9b00027 Serine/threonine-protein kinase TBK1 3
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase 17A 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31097999 10.1021/acsmedchemlett.9b00027 Serine/threonine-protein kinase 17B 2
31097999 10.1021/acsmedchemlett.9b00027 BMP-2-inducible protein kinase 2
31097999 10.1021/acsmedchemlett.9b00027 Unchecked 1
32961380 10.1016/j.ejmech.2020.112782 Serine/threonine-protein kinase ULK1 1
38295689 10.1016/j.ejmech.2023.116117 Serine/threonine-protein kinase ULK1 1
32206239 10.1039/C8MD00555A Serine/threonine-protein kinase TBK1 1
31097999 10.1021/acsmedchemlett.9b00027 AP2-associated protein kinase 1 1
26275681 10.1016/j.bmc.2015.07.034 [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial 1
29211480 10.1021/acs.jmedchem.7b01019 Serine/threonine-protein kinase ULK1 1
29211480 10.1021/acs.jmedchem.7b01019 Serine/threonine-protein kinase ULK2 1
29211480 10.1021/acs.jmedchem.7b01019 Unchecked 1
29509411 10.1021/acs.jmedchem.7b01684 Serine/threonine-protein kinase ULK2 1
29509411 10.1021/acs.jmedchem.7b01684 Serine/threonine-protein kinase ULK1 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

Data from ChEMBL 36 via Core Engine