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Compound Detail

CHEMBL3601722

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C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601722
Phase Preclinical
Structure Type MOL
InChI Key AIFRWGWZEZORFV-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.71
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N7O
MW 443.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.68 8.34 2.1 2
T-cell
CHEMBL614309
 IC50 7.92 7.92 12.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.03 6.03 945.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.87 4.858 1338.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 2.1 nM 8.68 Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins follo... 30853331
Tyrosine-protein kinase JAK3 IC50 = 9.9 nM 8.0 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
T-cell IC50 = 12.0 nM 7.92 Antiproliferative activity against rat T cells cultured with Concanavalin A for ... 30853331
Tyrosine-protein kinase JAK2 IC50 = 945.0 nM 6.03 Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins follo... 30853331
NON-PROTEIN TARGET IC50 = 1338.0 nM 5.87 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 15435.0 nM 4.81 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 25100.0 nM 4.6 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 29895.0 nM 4.52 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 32710.0 nM 4.49 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521

Literature References

PubMed DOI Target Context # Activities
26258521 10.1021/acs.jmedchem.5b00710 NON-PROTEIN TARGET 5
26258521 10.1021/acs.jmedchem.5b00710 Tyrosine-protein kinase JAK3 1
30853331 10.1016/j.bmc.2019.03.009 Tyrosine-protein kinase JAK3 1
30853331 10.1016/j.bmc.2019.03.009 Tyrosine-protein kinase JAK2 1
30853331 10.1016/j.bmc.2019.03.009 Tyrosine-protein kinase JAK1 1
30853331 10.1016/j.bmc.2019.03.009 Unchecked 1
30853331 10.1016/j.bmc.2019.03.009 Non-receptor tyrosine-protein kinase TYK2 1
30853331 10.1016/j.bmc.2019.03.009 T-cell 1

Data from ChEMBL 36 via Core Engine