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Compound Detail

CHEMBL1923572

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

Basic Information

ChEMBL ID CHEMBL1923572
Phase Preclinical
Structure Type MOL
InChI Key HYQLNTYXAJMFSB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
3.40
ALogP
7
HBA
1
HBD
88.8
PSA (Ų)
0.51
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 C21H21N5O3S
MW 423.50
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

IC50 1 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.68 8.68 2.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Mus musculus
T1/2 0.08333 hr Rattus norvegicus
T1/2 0.1167 hr Canis lupus familiaris
T1/2 0.08333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 2.1 nM 8.68 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