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Compound Detail

CHEMBL3360353

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O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3360353
Phase Preclinical
Structure Type MOL
InChI Key XDPDUHYHLILQIX-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
2.58
ALogP
6
HBA
1
HBD
71.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O2
MW 377.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.00

Activity Summary

IC50 13 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.41 7.0925 38.7 4
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.29 6.83 50.9 5
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.68 5.68 2096.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.55 5.55 2843.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 470.0 ng.hr.mL-1 Rattus norvegicus
AUC 1437.0 ng.hr.mL-1 Rattus norvegicus
CL 35.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 2286.4 nM Rattus norvegicus
Cmax 3497.15 nM Rattus norvegicus
F 62.0 % Rattus norvegicus
F 45.0 % Rattus norvegicus
T1/2 0.74 hr Rattus norvegicus
T1/2 0.92 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 38.73 nM 7.41 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK2 IC50 = 38.7 nM 7.41 JAK2 Inhibition Assay: Recombinant human JAK2 catalytic domain (amino acids 808-... -
Tyrosine-protein kinase JAK1 IC50 = 50.91 nM 7.29 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK1 IC50 = 50.9 nM 7.29 JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-... -
Tyrosine-protein kinase JAK1 IC50 = 52.11 nM 7.28 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK1 IC50 = 92.0 nM 7.04 Inhibition of human recombinant JAK1 25369270
Tyrosine-protein kinase JAK2 IC50 = 152.3 nM 6.82 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK2 IC50 = 184.7 nM 6.73 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2096.0 nM 5.68 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2096.0 nM 5.68 TYK2 Inhibition Assay: Recombinant human TYK2 catalytic domain (amino acids 871-... -
Tyrosine-protein kinase JAK3 IC50 = 2843.0 nM 5.55 Inhibition Assay: In vitro inhibition assay using various enzyme. -
Tyrosine-protein kinase JAK3 IC50 = 2843.0 nM 5.55 JAK3 Inhibition Assay: Recombinant human JAK3 catalytic domain (amino acids 781-... -
Tyrosine-protein kinase JAK1 IC50 = 5590.0 nM 5.25 Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced p... 25369270

Literature References

PubMed DOI Target Context # Activities
25369270 10.1021/jm501262q Rattus norvegicus 11
25369270 10.1021/jm501262q Unchecked 3
25369270 10.1021/jm501262q Tyrosine-protein kinase JAK1 2
25369270 10.1021/jm501262q No relevant target 1
25369270 10.1021/jm501262q Molecular identity unknown 1
25369270 10.1021/jm501262q Tyrosine-protein kinase JAK2 1
25369270 10.1021/jm501262q Liver microsome 1

Data from ChEMBL 36 via Core Engine