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Compound Detail

CHEMBL3689516

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N#CCC(=O)N1CC(F)(F)C12CCN(c1ncnc3[nH]ccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3689516
Phase Preclinical
Structure Type MOL
InChI Key PQJZDRGCMDQMMR-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
1.30
ALogP
5
HBA
1
HBD
88.9
PSA (Ų)
0.90
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 C15H14F2N6O
MW 332.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.88

Activity Summary

IC50 8 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.77 8.77 1.7 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.29 8.0325 5.1 4
T-cell
CHEMBL614309
 IC50 7.48 7.37 33.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.33 5.33 4700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.833 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 = 1.7 nM 8.77 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK2 ... -
Tyrosine-protein kinase JAK3 IC50 = 5.1 nM 8.29 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 = 11.0 nM 7.96 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
Tyrosine-protein kinase JAK3 IC50 = 12.0 nM 7.92 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
T-cell IC50 = 33.0 nM 7.48 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
T-cell IC50 = 55.0 nM 7.26 Inhibition of IL2-induced human T cell proliferation preincubated for 30 mins fo... 32511913
Tyrosine-protein kinase Lck IC50 = 4700.0 nM 5.33 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