Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3689519

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N#CCC(=O)N1CCCC12CCCN(c1ncnc3[nH]ccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3689519
Phase Preclinical
Structure Type MOL
InChI Key OTLJPDNWNUSUFF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
1.83
ALogP
5
HBA
1
HBD
88.9
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O
MW 324.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.90

Activity Summary

IC50 8 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.33 8.33 4.7 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.24 7.8725 5.8 4
T-cell
CHEMBL614309
 IC50 7.39 7.355 41.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.2 5.2 6300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 4.7 nM 8.33 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK2 ... -
Tyrosine-protein kinase JAK3 IC50 = 5.8 nM 8.24 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase JAK3 IC50 = 11.0 nM 7.96 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
Tyrosine-protein kinase JAK3 IC50 = 14.0 nM 7.85 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase JAK3 IC50 = 36.0 nM 7.44 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
T-cell IC50 = 41.0 nM 7.39 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
T-cell IC50 = 48.0 nM 7.32 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
Tyrosine-protein kinase Lck IC50 = 6300.0 nM 5.2 Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-... 32511913

Literature References

PubMed DOI Target Context # Activities
32511913 10.1021/acs.jmedchem.0c00450 ADMET 3
32511913 10.1021/acs.jmedchem.0c00450 Tyrosine-protein kinase JAK3 2
32511913 10.1021/acs.jmedchem.0c00450 T-cell 2
32511913 10.1021/acs.jmedchem.0c00450 Tyrosine-protein kinase Lck 1
32511913 10.1021/acs.jmedchem.0c00450 Unchecked 1

Data from ChEMBL 36 via Core Engine