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Compound Detail

CHEMBL4437716

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N#Cc1ccc(Nc2nc(N)n(C(=O)Nc3cccc(OCC(=O)O)c3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437716
Phase Preclinical
Structure Type MOL
InChI Key FZDKDFDAVCUOQW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
2.02
ALogP
9
HBA
4
HBD
168.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N7O4
MW 393.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.74

Activity Summary

Kd 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Kd = 4000.0 nM 5.4 Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH... 32329617

Literature References

PubMed DOI Target Context # Activities
32329617 10.1021/acs.jmedchem.0c00192 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine