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Compound Detail

CHEMBL3262356

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N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3cc[nH]c23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3262356
Phase Preclinical
Structure Type MOL
InChI Key JZLUCFJMWJDRIK-UONOGXRCSA-N
9
Targets
14
Activities
1
Assay Types
9
PK Parameters
18
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
3.22
ALogP
6
HBA
5
HBD
124.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N7O
MW 389.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.56

Activity Summary

IC50 14 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 8.4 7.32 4.0 6
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.7 7.7 20.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.7 7.7 20.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.16 7.16 70.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.98 6.98 105.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.95 6.95 112.0 1
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 6.88 6.88 133.0 1
Bone marrow cell
CHEMBL4296515
 IC50 5.47 5.47 3411.0 1
ADMET
CHEMBL612558
 IC50 5.47 5.47 3411.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 69.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus
T1/2 0.3667 hr Rattus norvegicus
T1/2 0.08333 hr Homona magnanima
T1/2 0.08333 hr Homona magnanima
T1/2 0.08333 hr Rattus norvegicus
T1/2 0.08333 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
T1/2 11.0 hr Rattus norvegicus

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 Syk (unknown origin) using 4 uM peptide assessed as product format... 24726806
Tyrosine-protein kinase SYK IC50 = 4.0 nM 8.4 Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as subs... 25633741
Receptor-type tyrosine-protein kinase FLT3 IC50 = 20.0 nM 7.7 Inhibition of Flt3 (unknown origin) 24726806
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 20.0 nM 7.7 Inhibition of RET (unknown origin) 24726806
ALK tyrosine kinase receptor IC50 = 70.0 nM 7.16 Inhibition of ALK (unknown origin) 24726806
Tyrosine-protein kinase SYK IC50 = 90.0 nM 7.05 Inhibition of Syk in anti IgM-stimulated human Ramos cells assessed as BLNK phos... 24726806
Tyrosine-protein kinase SYK IC50 = 90.0 nM 7.05 Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho... 25633741
Tyrosine-protein kinase JAK2 IC50 = 105.0 nM 6.98 Inhibition of JAK2 (unknown origin) 24726806
Tyrosine-protein kinase Lyn IC50 = 112.0 nM 6.95 Inhibition of Lyn (unknown origin) 24726806
Tyrosine-protein kinase ZAP-70 IC50 = 133.0 nM 6.88 Inhibition of ZAP70 (unknown origin) 24726806
Tyrosine-protein kinase SYK IC50 = 307.0 nM 6.51 Inhibition of Syk in human whole blood assessed as inhibition of P-SLP76 in CD14... 24726806
Tyrosine-protein kinase SYK IC50 = 307.0 nM 6.51 Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phos... 25633741
Bone marrow cell IC50 = 3411.0 nM 5.47 Inhibition of IL3 dependent proliferation in C57/B16 mouse bone marrow cells usi... 24726806
ADMET IC50 = 3411.0 nM 5.47 Cytotoxicity against C57BL/6 mouse bone marrow cells assessed as growth inhibiti... 25633741

Literature References

PubMed DOI Target Context # Activities
24726806 10.1016/j.bmcl.2014.03.075 Rattus norvegicus 7
24726806 10.1016/j.bmcl.2014.03.075 ADMET 5
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase SYK 3
25633741 10.1021/jm5018863 Tyrosine-protein kinase SYK 3
24726806 10.1016/j.bmcl.2014.03.075 Liver microsome 3
24726806 10.1016/j.bmcl.2014.03.075 Caco-2 2
24726806 10.1016/j.bmcl.2014.03.075 Liver 2
25633741 10.1021/jm5018863 ADMET 1
25633741 10.1021/jm5018863 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24726806 10.1016/j.bmcl.2014.03.075 ALK tyrosine kinase receptor 1
24726806 10.1016/j.bmcl.2014.03.075 Proto-oncogene tyrosine-protein kinase receptor Ret 1
24726806 10.1016/j.bmcl.2014.03.075 Receptor-type tyrosine-protein kinase FLT3 1
24726806 10.1016/j.bmcl.2014.03.075 Aldehyde oxidase 1
24726806 10.1016/j.bmcl.2014.03.075 Voltage-gated inwardly rectifying potassium channel KCNH2 1
24726806 10.1016/j.bmcl.2014.03.075 Bone marrow cell 1
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase JAK2 1
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase ZAP-70 1
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase Lyn 1

Data from ChEMBL 36 via Core Engine