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

CHEMBL4303389

NS-018
🧪 Phase II
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
🧪 Phase II
C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4303389
Name NS-018
Phase Phase II
Structure Type MOL
InChI Key UQTPDWDAYHAZNT-AWEZNQCLSA-N

Known Names

Ilginatinib Ns-018
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
19
Publications
2
Known Names
2
Indications
1
Mechanisms

Molecular Properties

389.4
MW (Da)
4.33
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C21H20FN7
MW 389.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.81

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tyrosine-protein kinase JAK2 inhibitor INHIBITOR Tyrosine-protein kinase JAK2 ✓ ✓

Indications

Primary Myelofibrosis Primary Myelofibrosis

Activity Summary

IC50 15 meas. best 9.57
Kd 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.57 8.8 0.3 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 8.4 8.375 4.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.15 7.7033 7.1 3
BaF3
CHEMBL614524
 IC50 7.96 7.96 11.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 Kd 7.8 7.8 16.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Kd 7.72 7.72 19.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Kd 7.68 7.68 21.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.66 7.33 22.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.41 7.1867 39.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.27 nM 9.57 Inhibition of JAK 2 (unknown origin) 33539089
Tyrosine-protein kinase JAK2 IC50 = 0.72 nM 9.14 Inhibition of human JAK2 kinase domain incubated for 1 hrs in the presence of AT... 32120325
Tyrosine-protein kinase JAK2 IC50 = 0.8 nM 9.1 Inhibition of recombinant human JAK2 assessed as inhibition of substrate phospho... 38843875
Tyrosine-protein kinase JAK2 Kd = 4.0 nM 8.4 Binding affinity to recombinant human JAK2 kinase domain (840 to 1132 residues) ... 38843875
Tyrosine-protein kinase JAK2 Kd = 4.5 nM 8.35 Binding affinity to recombinant human JAK2 kinase domain by fluorescence polariz... 38843875
Tyrosine-protein kinase JAK1 IC50 = 7.1 nM 8.15 Inhibition of recombinant human JAK1 assessed as inhibition of substrate phospho... 38843875
BaF3 IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse BaF3 cells harboring JAK2 V617F mutatio... 32120325
BaF3 IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse BaF3 cells expressing TEL fused JAK2 in... 32120325
Tyrosine-protein kinase JAK1 Kd = 16.0 nM 7.8 Binding affinity to recombinant human JAK1 kinase domain by fluorescence polariz... 38843875
Tyrosine-protein kinase JAK3 Kd = 19.0 nM 7.72 Binding affinity to recombinant human JAK3 kinase domain by fluorescence polariz... 38843875
Non-receptor tyrosine-protein kinase TYK2 Kd = 21.0 nM 7.68 Binding affinity to recombinant human TYK2 kinase domain by fluorescence polariz... 38843875
Non-receptor tyrosine-protein kinase TYK2 IC50 = 22.0 nM 7.66 Inhibition of TYK2 (unknown origin) 37793326
Non-receptor tyrosine-protein kinase TYK2 IC50 = 22.0 nM 7.66 Inhibition of human TYK2 kinase domain incubated for 1 hrs in the presence of AT... 32120325
Tyrosine-protein kinase JAK1 IC50 = 33.0 nM 7.48 Inhibition of JAK1 (unknown origin) 37793326
Tyrosine-protein kinase JAK1 IC50 = 33.0 nM 7.48 Inhibition of human JAK1 kinase domain incubated for 1 hrs in the presence of AT... 32120325
Tyrosine-protein kinase JAK3 IC50 = 39.0 nM 7.41 Inhibition of JAK3 (unknown origin) 37793326
Tyrosine-protein kinase JAK3 IC50 = 39.0 nM 7.41 Inhibition of human JAK3 kinase domain incubated for 1 hrs in the presence of AT... 32120325
Tyrosine-protein kinase JAK2 IC50 = 41.0 nM 7.39 Inhibition of JAK2-mediated erythropoietin-induced STAT5 phosphorylation in huma... 38843875
Tyrosine-protein kinase JAK3 IC50 = 182.0 nM 6.74 Inhibition of recombinant human JAK3 assessed as inhibition of substrate phospho... 38843875
Non-receptor tyrosine-protein kinase TYK2 IC50 = 216.0 nM 6.67 Inhibition of recombinant human TYK2 assessed as inhibition of substrate phospho... 38843875

Literature References

PubMed DOI Target Context # Activities
38843875 10.1021/acs.jmedchem.4c00197 Tyrosine-protein kinase JAK2 7
38843875 10.1021/acs.jmedchem.4c00197 Unchecked 5
32120325 10.1016/j.ejmech.2020.112155 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
38843875 10.1021/acs.jmedchem.4c00197 Non-receptor tyrosine-protein kinase TYK2 2
38843875 10.1021/acs.jmedchem.4c00197 Tyrosine-protein kinase JAK3 2
32120325 10.1016/j.ejmech.2020.112155 BaF3 2
38843875 10.1021/acs.jmedchem.4c00197 Tyrosine-protein kinase JAK1 2
37793326 10.1016/j.ejmech.2023.115848 Tyrosine-protein kinase JAK3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
37793326 10.1016/j.ejmech.2023.115848 Non-receptor tyrosine-protein kinase TYK2 1
37793326 10.1016/j.ejmech.2023.115848 Tyrosine-protein kinase JAK1 1
32120325 10.1016/j.ejmech.2020.112155 Non-receptor tyrosine-protein kinase TYK2 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK3 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK2 1
32120325 10.1016/j.ejmech.2020.112155 Tyrosine-protein kinase JAK1 1
33539089 10.1021/acs.jmedchem.0c01467 Tyrosine-protein kinase JAK2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine