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Compound Detail

CHEMBL5174830

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CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174830
Phase Preclinical
Structure Type MOL
InChI Key DORZPJWJOBMQKC-UHFFFAOYSA-N
17
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
2.61
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C20H21N5
MW 331.42
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.78

Activity Summary

IC50 23 meas. best 8.4
Kd 1 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-phosphatidylinositol 3-phosphate 5-kinase
CHEMBL1938222
 IC50 8.4 8.28 4.0 6
SARS-CoV-2
CHEMBL4303835
 IC50 7.71 7.71 19.5 1
Murine hepatitis virus
CHEMBL613733
 IC50 7.63 7.63 23.4 2
Myosin light chain kinase family member 4
CHEMBL5426
 IC50 7.18 6.875 66.0 2
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 IC50 7.05 7.05 89.0 1
Myosin light chain kinase, smooth muscle
CHEMBL2428
 IC50 6.58 6.58 265.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
 IC50 6.54 6.54 290.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 6.42 6.42 380.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 6.38 6.38 420.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 IC50 6.36 6.36 440.0 1
Serine/threonine-protein kinase 16
CHEMBL3938
 IC50 6.25 6.25 560.0 1
Serine/threonine-protein kinase haspin
CHEMBL1075163
 IC50 5.85 5.85 1400.0 1
Aurora kinase B
CHEMBL2185
 IC50 5.85 5.85 1400.0 1
Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma
CHEMBL1770034
 Kd 5.72 5.72 1900.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 5.69 5.69 2040.0 1
Mitogen-activated protein kinase kinase kinase 19
CHEMBL6191
 IC50 5.4 5.4 4020.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 IC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 3.981 nM 8.4 Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 4.0 nM 8.4 Affinity On-target Cellular interaction: (NanoBRET assay (HEK293T cells)) EUB000... -
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 4.01 nM 8.4 Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 6.9 nM 8.16 Inhibition of human GST tagged PIKFYVE (1493 to end residues) expressed in bacul... 36111834
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 6.9 nM 8.16 Affinity Biochemical interaction: (Enzymatic assay (SignalChem)) EUB0001550a PIK... -
1-phosphatidylinositol 3-phosphate 5-kinase IC50 = 6.9 nM 8.16 Selectivity interaction (Enzymatic assay) EUB0001550a PIKFYVE -
SARS-CoV-2 IC50 = 19.5 nM 7.71 Antiviral activity against SARS-CoV-2 infected in human A549-ACE2 cells assessed... 36111834
Murine hepatitis virus IC50 = 23.5 nM 7.63 Antiviral activity against MHV-nLuc infected in DBT cells assessed as effect on ... 36111834
Murine hepatitis virus IC50 = 23.44 nM 7.63 Antiviral activity against MHV-nLuc infected in DBT cells assessed as effect on ... 36111834
Myosin light chain kinase family member 4 IC50 = 66.0 nM 7.18 Selectivity interaction (Enzymatic assay) EUB0001550a MYLK4 -
Mitogen-activated protein kinase kinase kinase kinase 5 IC50 = 89.0 nM 7.05 Selectivity interaction (Enzymatic assay) EUB0001550a MAP4K5 -
Myosin light chain kinase, smooth muscle IC50 = 265.0 nM 6.58 Inhibition of MYLK in HEK293 cells by NanoBRET assay 36111834
Myosin light chain kinase family member 4 IC50 = 270.0 nM 6.57 Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0001550a MYLK4 -
Dual specificity protein kinase CLK2 IC50 = 290.0 nM 6.54 Selectivity interaction (Enzymatic assay) EUB0001550a CLK2 -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 380.0 nM 6.42 Selectivity interaction (Enzymatic assay) EUB0001550a DYRK1B -
Dual specificity protein kinase CLK1 IC50 = 420.0 nM 6.38 Selectivity interaction (Enzymatic assay) EUB0001550a CLK1 -
Dual specificity protein kinase CLK4 IC50 = 440.0 nM 6.36 Selectivity interaction (Enzymatic assay) EUB0001550a CLK4 -
Serine/threonine-protein kinase 16 IC50 = 560.0 nM 6.25 Selectivity interaction (Enzymatic assay) EUB0001550a STK16 -
Aurora kinase B IC50 = 1400.0 nM 5.85 Selectivity interaction (Enzymatic assay) EUB0001550a AURKB -
Serine/threonine-protein kinase haspin IC50 = 1400.0 nM 5.85 Selectivity interaction (Enzymatic assay) EUB0001550a GSG2 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303304 HEK-293T 10
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 8
36111834 10.1021/acs.jmedchem.2c00697 Unchecked 6
36111834 10.1021/acs.jmedchem.2c00697 1-phosphatidylinositol 3-phosphate 5-kinase 4
- 10.6019/CHEMBL5465560 Myosin light chain kinase family member 4 3
- 10.6019/CHEMBL5465560 Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma 3
- 10.6019/CHEMBL5465560 Mitogen-activated protein kinase kinase kinase kinase 5 3
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase haspin 2
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase 16 2
- 10.6019/CHEMBL5465560 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
- 10.6019/CHEMBL5465560 Dual specificity protein kinase CLK4 2
- 10.6019/CHEMBL5465560 Dual specificity protein kinase CLK1 2
- 10.6019/CHEMBL5465560 Dual serine/threonine and tyrosine protein kinase 2
- 10.6019/CHEMBL5465560 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
- 10.6019/CHEMBL5465560 Cyclin-dependent kinase 7 2
36111834 10.1021/acs.jmedchem.2c00697 Murine hepatitis virus 2

Data from ChEMBL 36 via Core Engine