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Compound Detail

CHEMBL4577393

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

Basic Information

ChEMBL ID CHEMBL4577393
Phase Preclinical
Structure Type MOL
InChI Key PCJQEPKPLJLWMX-OAHLLOKOSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

568.5
MW (Da)
3.45
ALogP
9
HBA
3
HBD
116.2
PSA (Ų)
0.31
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 C25H30BrN9O2
MW 568.48
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.49

Activity Summary

IC50 16 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.1 7.9217 8.0 6
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.8 5.8 1570.0 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.82 4.82 15000.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 4.81 4.81 15400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 8.0 nM 8.1 Inhibition of recombinant human N-terminal GST-tagged JAK1 (866 to 1154 residues... 32297743
Tyrosine-protein kinase JAK1 IC50 = 8.0 nM 8.1 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 8.0 nM 8.1 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 8.0 nM 8.1 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 8.0 nM 8.1 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 94.0 nM 7.03 Inhibition of JAK1 in human NCI-H1975 cells assessed as decrease in STAT3 phosph... 32297743
Tyrosine-protein kinase JAK2 IC50 = 1570.0 nM 5.8 Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues... 32297743
Tyrosine-protein kinase JAK2 IC50 = 1580.0 nM 5.8 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 1580.0 nM 5.8 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 1580.0 nM 5.8 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 1580.0 nM 5.8 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 15000.0 nM 4.82 Inhibition of human ERG 32297743
Tyrosine-protein kinase JAK3 IC50 = 15400.0 nM 4.81 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK3 IC50 = 15400.0 nM 4.81 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK3 IC50 = 15400.0 nM 4.81 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK3 IC50 = 15400.0 nM 4.81 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