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Compound Detail

CHEMBL4463007

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N#CC[C@H]1CC[C@H](n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4463007
Phase Preclinical
Structure Type MOL
InChI Key NIIBPFADTOPKBI-HAQNSBGRSA-N
5
Targets
6
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.20
ALogP
7
HBA
3
HBD
132.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N7O2
MW 365.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.82 7.74 1.5 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.46 8.46 3.5 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.26 8.26 5.5 1
JAK3/JAK1
CHEMBL3038491
 IC50 7.39 7.39 41.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.89 6.89 130.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 32.0 ng.hr.mL-1 Rattus norvegicus
AUC 1341.0 ug.hr/g Rattus norvegicus
AUC 118.0 ng.hr.mL-1 Rattus norvegicus
AUC 14557.0 ug.hr/g Rattus norvegicus
AUC 406.0 ng.hr.mL-1 Rattus norvegicus
Cmax 19.16 nM Rattus norvegicus
T1/2 16.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 1.5 nM 8.82 Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues... 31609613
Tyrosine-protein kinase JAK3 IC50 = 3.5 nM 8.46 Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues... 31609613
Tyrosine-protein kinase JAK1 IC50 = 5.5 nM 8.26 Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed... 31609613
JAK3/JAK1 IC50 = 41.0 nM 7.39 Inhibition of JAK1/3 in human Ramos cells harboring beta-lactamase reporter gene... 31609613
Non-receptor tyrosine-protein kinase TYK2 IC50 = 130.0 nM 6.89 Inhibition of recombinant human N-terminal GST-tagged TYK2 (871 to 1187 residues... 31609613
Tyrosine-protein kinase JAK2 IC50 = 219.0 nM 6.66 Inhibition of JAK2 in human PBMC assessed as reduction in GM-CSF induced STAT5 p... 31609613

Literature References

PubMed DOI Target Context # Activities
31609613 10.1021/acs.jmedchem.9b00533 ADMET 15
31609613 10.1021/acs.jmedchem.9b00533 No relevant target 6
31609613 10.1021/acs.jmedchem.9b00533 Tyrosine-protein kinase JAK2 3
31609613 10.1021/acs.jmedchem.9b00533 Rattus norvegicus 3
31609613 10.1021/acs.jmedchem.9b00533 Tyrosine-protein kinase JAK3 2
31609613 10.1021/acs.jmedchem.9b00533 Proto-oncogene tyrosine-protein kinase Src 1
31609613 10.1021/acs.jmedchem.9b00533 Unchecked 1
31609613 10.1021/acs.jmedchem.9b00533 Tyrosine-protein kinase Fgr 1
31609613 10.1021/acs.jmedchem.9b00533 Fibroblast growth factor receptor 4 1
31609613 10.1021/acs.jmedchem.9b00533 Fibroblast growth factor receptor 1 1
31609613 10.1021/acs.jmedchem.9b00533 Focal adhesion kinase 1 1
31609613 10.1021/acs.jmedchem.9b00533 Ephrin type-A receptor 2 1
31609613 10.1021/acs.jmedchem.9b00533 Epidermal growth factor receptor 1
31609613 10.1021/acs.jmedchem.9b00533 JAK3/JAK1 1
31609613 10.1021/acs.jmedchem.9b00533 Mast/stem cell growth factor receptor Kit 1
31609613 10.1021/acs.jmedchem.9b00533 CDK2/Cyclin A2 1
31609613 10.1021/acs.jmedchem.9b00533 Aurora kinase A 1
31609613 10.1021/acs.jmedchem.9b00533 Tyrosine-protein kinase ABL1 1
31609613 10.1021/acs.jmedchem.9b00533 Non-receptor tyrosine-protein kinase TYK2 1
31609613 10.1021/acs.jmedchem.9b00533 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine