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Compound Detail

CHEMBL4280783

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

Basic Information

ChEMBL ID CHEMBL4280783
Phase Preclinical
Structure Type MOL
InChI Key NWCQHSKXXCBBMX-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.00
ALogP
6
HBA
1
HBD
72.4
PSA (Ų)
0.52
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 C21H24N4O3
MW 380.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.62

Activity Summary

IC50 8 meas. best 7.14
Kd 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 7.72 7.72 19.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 Kd 7.7 7.7 20.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.14 7.14 73.0 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.02 7.02 95.6 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.89 6.89 129.8 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.37 6.37 427.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Kd = 19.0 nM 7.72 Binding affinity to JAK2 (unknown origin) 30460842
Tyrosine-protein kinase JAK3 Kd = 20.0 nM 7.7 Binding affinity to JAK3 (unknown origin) 30460842
Tyrosine-protein kinase JAK2 IC50 = 72.97 nM 7.14 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 73.0 nM 7.14 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK1 IC50 = 95.62 nM 7.02 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 95.6 nM 7.02 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK3 IC50 = 129.75 nM 6.89 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 130.0 nM 6.89 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 427.45 nM 6.37 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 427.0 nM 6.37 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -

Literature References

PubMed DOI Target Context # Activities
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK3 3
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK2 3
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK1 2
30460842 10.1021/acs.jmedchem.8b00510 Cyclin-dependent kinase 2 1
30460842 10.1021/acs.jmedchem.8b00510 Non-receptor tyrosine-protein kinase TYK2 1
30460842 10.1021/acs.jmedchem.8b00510 Vascular endothelial growth factor receptor 2 1
30460842 10.1021/acs.jmedchem.8b00510 Hepatocyte growth factor receptor 1
30460842 10.1021/acs.jmedchem.8b00510 Epidermal growth factor receptor 1
30460842 10.1021/acs.jmedchem.8b00510 Serine/threonine-protein kinase Chk2 1
30460842 10.1021/acs.jmedchem.8b00510 Serine/threonine-protein kinase Chk1 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