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Compound Detail

CHEMBL3622826

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NCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622826
Phase Preclinical
Structure Type MOL
InChI Key XMMZUEFCWDQOPI-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
0.56
ALogP
5
HBA
3
HBD
99.0
PSA (Ų)
0.76
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 C15H21N5O
MW 287.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.3 6.27 50.0 2
Tyrosine-protein kinase JAK1
CHEMBL2968
 IC50 7.3 7.3 50.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.9 5.895 1260.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.5 5.5 3150.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.43 5.43 3700.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 6.667 mL.min-1.kg-1 Rattus norvegicus
F 0.7 % Rattus norvegicus
T1/2 9.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 50.0 nM 7.3 Inhibition of JAK1 (unknown origin) using 87 uM of ATP and Tyr6 peptide by Z'-LY... 26351728
Tyrosine-protein kinase JAK1 IC50 = 50.0 nM 7.3 Inhibition of FLAG-tagged mouse JAK1 expressed in insect Sf9 cells using biotin-... 27261178
Tyrosine-protein kinase JAK3 IC50 = 1260.0 nM 5.9 Inhibition of JAK3 (unknown origin) using 16 uM of ATP and Tyr6 peptide by Z'-LY... 26351728
Tyrosine-protein kinase JAK3 IC50 = 1300.0 nM 5.89 Inhibition of FLAG-tagged human JAK3 expressed in insect Sf9 cells using biotin-... 27261178
Tyrosine-protein kinase JAK2 IC50 = 3150.0 nM 5.5 Inhibition of JAK2 (unknown origin) using 35 uM of ATP and Tyr6 peptide by Z'-LY... 26351728
Tyrosine-protein kinase JAK2 IC50 = 3200.0 nM 5.5 Inhibition of FLAG-tagged human JAK2 expressed in insect Sf9 cells using biotin-... 27261178
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3700.0 nM 5.43 Inhibition of Tyk2 (unknown origin) using 25 uM of ATP and Tyr3 peptide by Z'-LY... 26351728
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3700.0 nM 5.43 Inhibition of FLAG-tagged human TYK2 expressed in insect Sf9 cells using biotin-... 27261178
Tyrosine-protein kinase JAK1 IC50 = 5700.0 nM 5.24 Inhibition of JAK1 (unknown origin) using 1 mM of ATP and Tyr6 peptide by Z'-LYT... 26351728

Literature References

PubMed DOI Target Context # Activities
26351728 10.1021/acs.jmedchem.5b01263 Unchecked 7
26351728 10.1021/acs.jmedchem.5b01263 Tyrosine-protein kinase JAK2 5
26351728 10.1021/acs.jmedchem.5b01263 Rattus norvegicus 4
26351728 10.1021/acs.jmedchem.5b01263 Tyrosine-protein kinase JAK1 4
26351728 10.1021/acs.jmedchem.5b01263 Tyrosine-protein kinase JAK3 4
27261178 10.1016/j.bmcl.2016.05.078 Unchecked 3
26351728 10.1021/acs.jmedchem.5b01263 Non-receptor tyrosine-protein kinase TYK2 3
26351728 10.1021/acs.jmedchem.5b01263 Mitogen-activated protein kinase 14 2
26351728 10.1021/acs.jmedchem.5b01263 Glycogen synthase kinase-3 beta 1
26351728 10.1021/acs.jmedchem.5b01263 Serine/threonine-protein kinase PAK 4 1
26351728 10.1021/acs.jmedchem.5b01263 Hepatocyte growth factor receptor 1
27261178 10.1016/j.bmcl.2016.05.078 ADMET 1
26351728 10.1021/acs.jmedchem.5b01263 Inhibitor of nuclear factor kappa-B kinase subunit epsilon 1
26351728 10.1021/acs.jmedchem.5b01263 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
26351728 10.1021/acs.jmedchem.5b01263 Fibroblast growth factor receptor 1 1
26351728 10.1021/acs.jmedchem.5b01263 Epidermal growth factor receptor 1
26351728 10.1021/acs.jmedchem.5b01263 Casein kinase II 1
26351728 10.1021/acs.jmedchem.5b01263 Serine/threonine-protein kinase Chk1 1
26351728 10.1021/acs.jmedchem.5b01263 Cyclin-dependent kinase 6 1
26351728 10.1021/acs.jmedchem.5b01263 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine