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

CHEMBL3689515

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)N1CCC12CCCN(c1ncnc3[nH]ccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3689515
Phase Preclinical
Structure Type MOL
InChI Key YBSXGRXZZZBXRI-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
1.44
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 C16H18N6O
MW 310.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.90

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.66 8.66 2.2 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.0 7.44 10.0 5
T-cell
CHEMBL614309
 IC50 7.77 7.53 17.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.43 5.43 3700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.67 mL.min-1.kg-1 Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.2 nM 8.66 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK2 ... -
Tyrosine-protein kinase JAK3 IC50 = 10.0 nM 8.0 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
T-cell IC50 = 17.0 nM 7.77 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
Tyrosine-protein kinase JAK3 IC50 = 19.0 nM 7.72 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
Tyrosine-protein kinase JAK3 IC50 = 38.0 nM 7.42 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase JAK3 IC50 = 38.0 nM 7.42 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
T-cell IC50 = 51.0 nM 7.29 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
Tyrosine-protein kinase JAK3 IC50 = 230.0 nM 6.64 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase Lck IC50 = 3700.0 nM 5.43 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

Data from ChEMBL 36 via Core Engine