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Compound Detail

CHEMBL1078166

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N#CCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078166
Phase Preclinical
Structure Type MOL
InChI Key RFPTXMLFYMYJSO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.58
ALogP
7
HBA
2
HBD
103.2
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N6O2
MW 414.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.88

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.0 7.53 10.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.82 7.5 15.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.36 6.36 433.0 1
BaF3
CHEMBL614524
 IC50 6.14 5.76 720.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.04 6.04 915.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 10.0 nM 8.0 Inhibition of GST-tagged JAK2 kinase 19762238
Tyrosine-protein kinase JAK3 IC50 = 15.0 nM 7.82 Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 ... 32097841
Tyrosine-protein kinase JAK3 IC50 = 66.0 nM 7.18 Inhibition of GST-tagged JAK3 kinase 19762238
Tyrosine-protein kinase JAK2 IC50 = 88.0 nM 7.06 Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+... 32097841
Tyrosine-protein kinase JAK1 IC50 = 433.0 nM 6.36 Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 ... 32097841
BaF3 IC50 = 720.0 nM 6.14 Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK2 kinase a... 19762238
NON-PROTEIN TARGET IC50 = 915.0 nM 6.04 Antiproliferative activity against IL-2-stimulated mouse CTLL-2 cells expressing... 19762238
BaF3 IC50 = 4205.0 nM 5.38 Antiproliferative activity against mouse BAF3 cells expressing TEL-JAK3 kinase a... 19762238

Literature References

PubMed DOI Target Context # Activities
19762238 10.1016/j.bmcl.2009.08.071 BaF3 2
32097841 10.1016/j.ejmech.2020.112148 Unchecked 2
19762238 10.1016/j.bmcl.2009.08.071 Tyrosine-protein kinase JAK2 1
19762238 10.1016/j.bmcl.2009.08.071 Tyrosine-protein kinase JAK3 1
19762238 10.1016/j.bmcl.2009.08.071 NON-PROTEIN TARGET 1
32097841 10.1016/j.ejmech.2020.112148 Tyrosine-protein kinase JAK3 1
32097841 10.1016/j.ejmech.2020.112148 Tyrosine-protein kinase JAK2 1
32097841 10.1016/j.ejmech.2020.112148 Tyrosine-protein kinase JAK1 1
32097841 10.1016/j.ejmech.2020.112148 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine