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Compound Detail

CHEMBL3601728

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C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc(N)c2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601728
Phase Preclinical
Structure Type MOL
InChI Key QVOXZUNPEBUAMD-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

523.0
MW (Da)
3.95
ALogP
9
HBA
4
HBD
120.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31ClN8O2
MW 523.04
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

IC50 6 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.3 6.3 499.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.59 5.392 2563.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 499.0 nM 6.3 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 2563.0 nM 5.59 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 3212.0 nM 5.49 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 4268.0 nM 5.37 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 5098.0 nM 5.29 Antiproliferative activity against mouse BA/F3 cells expressing TEL-ABL after 72... 26258521
NON-PROTEIN TARGET IC50 = 5975.0 nM 5.22 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 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

Data from ChEMBL 36 via Core Engine