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Compound Detail

CHEMBL3689517

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N#CCC(=O)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3689517
Phase Preclinical
Structure Type MOL
InChI Key VUHWQBJVFDDFAF-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
1.69
ALogP
5
HBA
1
HBD
88.9
PSA (Ų)
0.89
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 C16H16F2N6O
MW 346.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.76

Activity Summary

IC50 9 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.72 8.72 1.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.48 8.07 3.3 5
T-cell
CHEMBL614309
 IC50 7.72 7.52 19.0 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.58 5.58 2600.0 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 = 1.9 nM 8.72 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK2 ... -
Tyrosine-protein kinase JAK3 IC50 = 3.3 nM 8.48 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase JAK3 IC50 = 4.0 nM 8.4 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase JAK3 IC50 = 6.0 nM 8.22 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
Tyrosine-protein kinase JAK3 IC50 = 6.4 nM 8.19 Inhibition of human JAK3 (780 to end residues) expressed in baculovirus infected... 32511913
T-cell IC50 = 19.0 nM 7.72 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 JAK3 IC50 = 88.0 nM 7.06 Inhibition Assay: In the kinase reactions, fused proteins (6His tag-fused hJAK3 ... -
Tyrosine-protein kinase Lck IC50 = 2600.0 nM 5.58 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