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Compound Detail

CHEMBL1923571

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COc1ccccc1-c1ccc2cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923571
Phase Preclinical
Structure Type MOL
InChI Key VFKPLCLOSWACIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.62
ALogP
7
HBA
1
HBD
81.0
PSA (Ų)
0.52
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 C24H23N5O3
MW 429.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.77 9.77 0.2 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus
T1/2 0.1333 hr Rattus norvegicus
T1/2 0.2 hr Canis lupus familiaris
T1/2 0.3333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.17 nM 9.77 Inhibition of human recombinant JAK2 using biotinyl-amino-hexanoyl-EQEDEPEGDYFEW... 22041060

Literature References

PubMed DOI Target Context # Activities
22041060 10.1016/j.bmcl.2011.10.032 Liver 2
22041060 10.1016/j.bmcl.2011.10.032 Liver microsomes 2
22041060 10.1016/j.bmcl.2011.10.032 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine