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Compound Detail

CHEMBL4277379

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CN(C)CCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3[nH]ccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277379
Phase Preclinical
Structure Type MOL
InChI Key ZLNWOKYEWUNXGK-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.89
ALogP
6
HBA
1
HBD
97.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N5O3
MW 365.39
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.31 6.31 489.6 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.95 5.95 1111.5 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 5.48 5.48 3334.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.32 5.32 4766.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 489.65 nM 6.31 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 490.0 nM 6.31 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK3 IC50 = 1111.5 nM 5.95 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 1112.0 nM 5.95 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK1 IC50 = 3334.0 nM 5.48 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 3334.0 nM 5.48 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4766.0 nM 5.32 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4766.0 nM 5.32 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 Non-receptor tyrosine-protein kinase TYK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK3 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