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

CHEMBL4450982

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
COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450982
Phase Preclinical
Structure Type MOL
InChI Key DZGZZYZUXFBJLY-QGZVFWFLSA-N
2
Targets
11
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
2.99
ALogP
9
HBA
3
HBD
116.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N9O2
MW 503.61
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.48

Activity Summary

IC50 11 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.0 7.815 10.0 6
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.27 5.27 5370.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... 32297743
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 130.0 nM 6.89 Inhibition of JAK1 in human NCI-H1975 cells assessed as decrease in STAT3 phosph... 32297743
Tyrosine-protein kinase JAK2 IC50 = 5400.0 nM 5.27 Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues... 32297743
Tyrosine-protein kinase JAK2 IC50 = 5370.0 nM 5.27 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 5370.0 nM 5.27 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 5370.0 nM 5.27 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 5370.0 nM 5.27 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -

Literature References

PubMed DOI Target Context # Activities
32297743 10.1021/acs.jmedchem.9b01392 Tyrosine-protein kinase JAK1 2
32297743 10.1021/acs.jmedchem.9b01392 Tyrosine-protein kinase JAK2 1
32297743 10.1021/acs.jmedchem.9b01392 Unchecked 1
32297743 10.1021/acs.jmedchem.9b01392 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine