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

CHEMBL4064366

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

Basic Information

ChEMBL ID CHEMBL4064366
Phase Preclinical
Structure Type MOL
InChI Key KVEJGMPRJMCUMB-OAHLLOKOSA-N
4
Targets
20
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

524.0
MW (Da)
3.34
ALogP
9
HBA
3
HBD
116.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClN9O2
MW 524.03
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.58

Activity Summary

IC50 20 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.15 7.92 7.0 8
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.75 5.75 1760.0 6
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 4.72 4.72 19100.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 7.0 nM 8.15 Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... 32297743
Tyrosine-protein kinase JAK1 IC50 = 7.0 nM 8.15 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 7.0 nM 8.15 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 7.0 nM 8.15 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 7.0 nM 8.15 Inhibition of N-terminal GST fused human recombinant JAK1 (866 to 1154 amino aci... 28626517
Tyrosine-protein kinase JAK1 IC50 = 57.9 nM 7.24 Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosp... 28626517
Tyrosine-protein kinase JAK1 IC50 = 60.0 nM 7.22 Inhibition of JAK1 in human NCI-H1975 cells assessed as decrease in STAT3 phosph... 32297743
Tyrosine-protein kinase JAK2 IC50 = 1760.0 nM 5.75 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 1760.0 nM 5.75 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 1760.0 nM 5.75 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 1760.0 nM 5.75 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 1800.0 nM 5.75 Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues... 32297743
Tyrosine-protein kinase JAK2 IC50 = 1760.0 nM 5.75 Inhibition of N-terminal GST fused recombinant JAK2 (831 to 1132 amino acids) (u... 28626517
Tyrosine-protein kinase JAK3 IC50 = 19100.0 nM 4.72 Inhibition of N-terminal GST fused recombinant JAK3 (781 to 1124 amino acids) (u... 28626517
Tyrosine-protein kinase JAK3 IC50 = 19100.0 nM 4.72 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK3 IC50 = 19100.0 nM 4.72 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK3 IC50 = 19100.0 nM 4.72 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK3 IC50 = 19100.0 nM 4.72 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 22000.0 nM 4.66 Inhibition of human ERG 32297743

Literature References

PubMed DOI Target Context # Activities
28626517 10.1021/acsmedchemlett.7b00209 Tyrosine-protein kinase JAK1 2
32297743 10.1021/acs.jmedchem.9b01392 Tyrosine-protein kinase JAK1 2
28626517 10.1021/acsmedchemlett.7b00209 Unchecked 1
28626517 10.1021/acsmedchemlett.7b00209 Tyrosine-protein kinase JAK3 1
28626517 10.1021/acsmedchemlett.7b00209 Tyrosine-protein kinase JAK2 1
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