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Compound Detail

CHEMBL475575

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COc1cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ncnc3c2C(N)=O)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475575
Phase Preclinical
Structure Type MOL
InChI Key RVIMFNLCTIXVKN-CABCVRRESA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
1.67
ALogP
10
HBA
4
HBD
154.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N8O3
MW 426.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.86

Activity Summary

IC50 11 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 8.4 8.4 4.0 2
Lysine--tRNA ligase
CHEMBL5575
 IC50 8.4 8.4 4.0 1
PBMC
CHEMBL613107
 IC50 7.12 7.12 76.0 2
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 6.48 6.48 330.0 2
Blood
CHEMBL613416
 IC50 6.32 6.32 480.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.23 6.23 590.0 1
Protein kinase C beta type
CHEMBL3045
 IC50 5.58 5.58 2660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK IC50 = 4.0 nM 8.4 Inhibition of human Syk expressed in Sf9 cells 18823784
Tyrosine-protein kinase SYK IC50 = 4.0 nM 8.4 Inhibition of recombinant Syk 19254842
Lysine--tRNA ligase IC50 = 4.0 nM 8.4 Inhibition of human Syk 18585046
PBMC IC50 = 76.0 nM 7.12 Inhibition of IL2 production in PHA-stimulated human PBMC after 24 hrs by ELISA 18823784
PBMC IC50 = 76.0 nM 7.12 Suppression of IL2 production in human PBMC after 24 hrs by ELISA 18585046
Tyrosine-protein kinase ZAP-70 IC50 = 330.0 nM 6.48 Inhibition of human ZAP70 expressed in Sf9 cells 18823784
Tyrosine-protein kinase ZAP-70 IC50 = 330.0 nM 6.48 Inhibition of human ZAP70 18585046
Blood IC50 = 480.0 nM 6.32 Inhibition of IL2 production in PHA-stimulated human whole blood after 24 hrs by... 18823784
Blood IC50 = 480.0 nM 6.32 Suppression of IL2 production in human whole blood after 24 hrs by ELISA 18585046
Tyrosine-protein kinase Lck IC50 = 590.0 nM 6.23 Inhibition of Lck 18585046
Protein kinase C beta type IC50 = 2660.0 nM 5.58 Inhibition of PKCbeta2 18585046

Literature References

PubMed DOI Target Context # Activities
18823784 10.1016/j.bmc.2008.09.015 No relevant target 1
18823784 10.1016/j.bmc.2008.09.015 Caco-2 1
18823784 10.1016/j.bmc.2008.09.015 Tyrosine-protein kinase SYK 1
18823784 10.1016/j.bmc.2008.09.015 Tyrosine-protein kinase ZAP-70 1
18823784 10.1016/j.bmc.2008.09.015 PBMC 1
18823784 10.1016/j.bmc.2008.09.015 Blood 1
18823784 10.1016/j.bmc.2008.09.015 Mus musculus 1
19254842 10.1016/j.bmcl.2009.02.049 Tyrosine-protein kinase SYK 1
18585046 10.1016/j.bmc.2008.06.017 Lysine--tRNA ligase 1
18585046 10.1016/j.bmc.2008.06.017 Tyrosine-protein kinase ZAP-70 1
18585046 10.1016/j.bmc.2008.06.017 PBMC 1
18585046 10.1016/j.bmc.2008.06.017 Blood 1
18585046 10.1016/j.bmc.2008.06.017 Tyrosine-protein kinase Lck 1
18585046 10.1016/j.bmc.2008.06.017 Protein kinase C beta type 1
18585046 10.1016/j.bmc.2008.06.017 No relevant target 1

Data from ChEMBL 36 via Core Engine