Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3601226

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601226
Phase Preclinical
Structure Type MOL
InChI Key RJFWYZAOOLPYRP-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.0
MW (Da)
4.36
ALogP
7
HBA
3
HBD
85.4
PSA (Ų)
0.42
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 C25H28ClN7O
MW 478.00
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.54

Activity Summary

IC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.92 8.92 1.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.96 6.36 11.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 1.2 nM 8.92 Inhibition of JAK3 (unknown origin) by Z'-Lyte assay 26258521
NON-PROTEIN TARGET IC50 = 11.0 nM 7.96 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK3 after 7... 26258521
NON-PROTEIN TARGET IC50 = 513.0 nM 6.29 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK1 after 7... 26258521
NON-PROTEIN TARGET IC50 = 1013.0 nM 5.99 Antiproliferative activity against mouse BA/F3 cells expressing TEL-JAK2 after 7... 26258521
NON-PROTEIN TARGET IC50 = 1320.0 nM 5.88 Antiproliferative activity against mouse BA/F3 cells expressing TYK2 E957D mutan... 26258521
NON-PROTEIN TARGET IC50 = 2077.0 nM 5.68 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

Data from ChEMBL 36 via Core Engine