Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5079149

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(NC(=O)N4CCCC4)c3)ncc2Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079149
Phase Preclinical
Structure Type MOL
InChI Key OEZHSZIDGUKBRK-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

546.5
MW (Da)
3.87
ALogP
7
HBA
4
HBD
142.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24BrN7O3S
MW 546.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.86

Activity Summary

IC50 13 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BMP-2-inducible protein kinase
CHEMBL4522
 IC50 7.4 6.46 40.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.32 7.32 48.0 1
AP2-associated protein kinase 1
CHEMBL3830
 IC50 7.13 7.13 74.0 1
Serine/threonine-protein kinase 16
CHEMBL3938
 IC50 7.09 7.09 82.0 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
 IC50 6.72 5.965 192.0 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.55 6.55 283.0 1
NUAK family SNF1-like kinase 1
CHEMBL5784
 IC50 6.5 6.5 317.0 1
Bone morphogenetic protein receptor type-2
CHEMBL5467
 IC50 6.31 6.31 488.0 1
NUAK family SNF1-like kinase 2
CHEMBL5698
 IC50 6.05 6.05 900.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 IC50 6.0 6.0 1009.0 1
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 5.64 5.64 2269.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BMP-2-inducible protein kinase IC50 = 40.0 nM 7.4 Inhibition of recombinant human BIKe using peptide as substrate incubated for 12... 34333981
Non-receptor tyrosine-protein kinase TYK2 IC50 = 48.0 nM 7.32 Inhibition of human TYK2 (875 to end residues) using GGMEDIYFEFMGGKKK as substra... 34333981
AP2-associated protein kinase 1 IC50 = 74.0 nM 7.13 Inhibition of human AAK1 using peptide as substrate incubated for 120 mins in pr... 34333981
Serine/threonine-protein kinase 16 IC50 = 82.0 nM 7.09 Inhibition of human STK16 in presence of [gamma-33P-ATP] by radiometric scintill... 34333981
Serine/threonine-protein kinase TBK1 IC50 = 192.0 nM 6.72 Inhibition of human TTBK1 (1 to 479 residues) using Casein as substrate measured... 34333981
High affinity nerve growth factor receptor IC50 = 283.0 nM 6.55 Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate... 34333981
NUAK family SNF1-like kinase 1 IC50 = 317.0 nM 6.5 Inhibition of recombinant human ARK5 (2 to end residues) using KKKVSRSGLYRSPSMPE... 34333981
Bone morphogenetic protein receptor type-2 IC50 = 488.0 nM 6.31 Inhibition of 1recombinant human BMPR2 (172 to 734 residues) using myelin basic ... 34333981
NUAK family SNF1-like kinase 2 IC50 = 900.0 nM 6.05 Inhibition of full length recombinant human NUAK2 using KKKVSRSGLYRSPSMPENLNRPR ... 34333981
MAP kinase-interacting serine/threonine-protein kinase 2 IC50 = 1009.0 nM 6.0 Inhibition of full length recombinant human MKNK2 using myelin basic protein as ... 34333981
Casein kinase II subunit alpha' IC50 = 2269.0 nM 5.64 Inhibition of full length recombinant human CSNK2A2 using RRRDDDSDDD a substrate... 34333981
BMP-2-inducible protein kinase IC50 = 3000.0 nM 5.52 Inhibition of NanoLuc-fused BMP2K (unknown origin) expressed in HEK293 cells inc... 34333981
Serine/threonine-protein kinase TBK1 IC50 = 6170.0 nM 5.21 Displacement of tracer K5 from NLuc fused TBK1 (unknown origin) expressed in HEK... 34333981

Literature References

PubMed DOI Target Context # Activities
34333981 10.1021/acs.jmedchem.1c00440 BMP-2-inducible protein kinase 3
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase TBK1 2
34333981 10.1021/acs.jmedchem.1c00440 AP2-associated protein kinase 1 2
34333981 10.1021/acs.jmedchem.1c00440 NUAK family SNF1-like kinase 1 2
34333981 10.1021/acs.jmedchem.1c00440 Tyrosine-protein kinase JAK2 1
34333981 10.1021/acs.jmedchem.1c00440 High affinity nerve growth factor receptor 1
34333981 10.1021/acs.jmedchem.1c00440 ADMET 1
34333981 10.1021/acs.jmedchem.1c00440 No relevant target 1
34333981 10.1021/acs.jmedchem.1c00440 Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha 1
34333981 10.1021/acs.jmedchem.1c00440 Casein kinase II subunit alpha' 1
34333981 10.1021/acs.jmedchem.1c00440 NUAK family SNF1-like kinase 2 1
34333981 10.1021/acs.jmedchem.1c00440 Bone morphogenetic protein receptor type-2 1
34333981 10.1021/acs.jmedchem.1c00440 MAP kinase-interacting serine/threonine-protein kinase 2 1
34333981 10.1021/acs.jmedchem.1c00440 Non-receptor tyrosine-protein kinase TYK2 1
34333981 10.1021/acs.jmedchem.1c00440 MAP/microtubule affinity-regulating kinase 4 1
34333981 10.1021/acs.jmedchem.1c00440 MAP/microtubule affinity-regulating kinase 3 1
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase 17A 1
34333981 10.1021/acs.jmedchem.1c00440 Aurora kinase B 1
34333981 10.1021/acs.jmedchem.1c00440 Serine/threonine-protein kinase 16 1

Data from ChEMBL 36 via Core Engine