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Compound Detail

CHEMBL3262619

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O=c1[nH]cnc2cc(N[C@@H]3CCCNC3)nc(Nc3cccc4cc[nH]c34)c12

Basic Information

ChEMBL ID CHEMBL3262619
Phase Preclinical
Structure Type MOL
InChI Key SYCNFZSLURHSBO-CYBMUJFWSA-N
4
Targets
6
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.71
ALogP
6
HBA
5
HBD
110.5
PSA (Ų)
0.38
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 C20H21N7O
MW 375.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.73

Activity Summary

IC50 6 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
IC50 6.78 6.3 165.0 3
Tyrosine-protein kinase Lyn
CHEMBL3905
IC50 6.5 6.5 315.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
IC50 6.02 6.02 950.0 1
Tyrosine-protein kinase ZAP-70
CHEMBL2803
IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase SYK 3
24726806 10.1016/j.bmcl.2014.03.075 Tyrosine-protein kinase Lyn 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 JAK2 1
24726806 10.1016/j.bmcl.2014.03.075 Bone marrow cell 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 Liver microsome 1

Data from ChEMBL 36 via Core Engine