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Compound Detail

CHEMBL172042

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COc1cc(NC2=NCCc3cc(O)c(O)cc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL172042
Phase Preclinical
Structure Type MOL
InChI Key APHBGWNPNNHZML-UHFFFAOYSA-N
0
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
2.54
ALogP
7
HBA
3
HBD
92.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O5
MW 344.37
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.36

Activity Summary

IC50 3 meas.
Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
9016331 10.1021/jm950896w Homo sapiens 3
9016331 10.1021/jm950896w Beta-2 adrenergic receptor 3
9016331 10.1021/jm950896w Thromboxane A2 receptor 2

Data from ChEMBL 36 via Core Engine