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Compound Detail

CHEMBL575266

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COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(C)(=O)=O)n1

Basic Information

ChEMBL ID CHEMBL575266
Phase Preclinical
Structure Type MOL
InChI Key PTXFLURJVPXYJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

490.0
MW (Da)
3.87
ALogP
9
HBA
2
HBD
105.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN5O4S
MW 489.99
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.84

Activity Summary

IC50 1 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ZAP-70
CHEMBL2803
IC50 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ZAP-70 IC50 = 280.0 nM 6.55 Inhibition of human GST-fused ZAP-70 expressed in Sf9 cells 19674816

Literature References

PubMed DOI Target Context # Activities
19674816 10.1016/j.ejmech.2009.07.018 Tyrosine-protein kinase ZAP-70 1

Data from ChEMBL 36 via Core Engine