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Compound Detail

CHEMBL515757

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Cc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL515757
Phase Preclinical
Structure Type MOL
InChI Key VBXCDJBVXOKGRQ-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
1.00
ALogP
6
HBA
4
HBD
119.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N6O
MW 286.34
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.68

Activity Summary

IC50 7 meas. best 7.52
Kd 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 7.52 7.4133 30.0 3
Aurora kinase B
CHEMBL2185
 IC50 5.9 5.9 1258.9 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.7 5.7 1995.3 1
Venus kinase receptor 2
CHEMBL5169215
 Kd 5.35 5.35 4500.0 1
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 5.3 5.29 5011.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 30.0 nM 7.52 Inhibition of recombinant Syk 19254842
Tyrosine-protein kinase SYK IC50 = 30.0 nM 7.52 Inhibition of spleen tyrosine kinase (unknown origin) 23917087
Tyrosine-protein kinase SYK IC50 = 63.1 nM 7.2 Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation... 21903390
Aurora kinase B IC50 = 1258.93 nM 5.9 Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosph... 21903390
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1995.26 nM 5.7 Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide... 21903390
Venus kinase receptor 2 Kd = 4500.0 nM 5.35 Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ... 36385939
Tyrosine-protein kinase ZAP-70 IC50 = 5011.87 nM 5.3 Inhibition of ZAP70 21903390
Tyrosine-protein kinase ZAP-70 IC50 = 5200.0 nM 5.28 Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells 19674816

Literature References

PubMed DOI Target Context # Activities
19254842 10.1016/j.bmcl.2009.02.049 Tyrosine-protein kinase SYK 1
19674816 10.1016/j.ejmech.2009.07.018 Tyrosine-protein kinase ZAP-70 1
21903390 10.1016/j.bmcl.2011.07.082 Tyrosine-protein kinase ZAP-70 1
21903390 10.1016/j.bmcl.2011.07.082 Tyrosine-protein kinase SYK 1
21903390 10.1016/j.bmcl.2011.07.082 Aurora kinase B 1
21903390 10.1016/j.bmcl.2011.07.082 Voltage-gated inwardly rectifying potassium channel KCNH2 1
21903390 10.1016/j.bmcl.2011.07.082 Mitogen-activated protein kinase; ERK1/ERK2 1
21903390 10.1016/j.bmcl.2011.07.082 B cell 1
23917087 10.1016/j.ejmech.2013.04.070 Tyrosine-protein kinase SYK 1
- 10.6019/CHEMBL3988181 Unchecked 1
36385939 10.1021/acsmedchemlett.2c00248 Venus kinase receptor 2 1
36385939 10.1021/acsmedchemlett.2c00248 Schistosoma mansoni 1

Data from ChEMBL 36 via Core Engine