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Compound Detail

CHEMBL4281080

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COc1cc2c(=O)n(C3CCCCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281080
Phase Preclinical
Structure Type MOL
InChI Key NBODSYUTGVDXCY-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.33
ALogP
5
HBA
1
HBD
69.1
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O3
MW 405.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.31

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.0 7.5133 1.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.74 8.74 1.8 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.08 8.08 8.4 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.75 7.75 17.9 2
Unchecked
CHEMBL612545
 IC50 6.12 6.12 760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 1.01 nM 9.0 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 1.01 nM 9.0 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 1.82 nM 8.74 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 1.81 nM 8.74 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.38 nM 8.08 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.38 nM 8.08 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK1 IC50 = 17.86 nM 7.75 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 17.9 nM 7.75 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 760.0 nM 6.12 Inhibition of cell proliferation of IL2-activated and CD3 and CD28 antibody-stim... 30460842
Tyrosine-protein kinase JAK3 IC50 = 28860.0 nM 4.54 Inhibition of JAK3 in human SZ4 cells assessed as reduction in IL2-stimulated ST... 30460842

Literature References

PubMed DOI Target Context # Activities
30460842 10.1021/acs.jmedchem.8b00510 Unchecked 6
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK3 2
30460842 10.1021/acs.jmedchem.8b00510 Non-receptor tyrosine-protein kinase TYK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK1 1
30460842 10.1021/acs.jmedchem.8b00510 Panel NCI-60 (60 carcinoma cell lines) 1
30460842 10.1021/acs.jmedchem.8b00510 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine