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Compound Detail

CHEMBL162271

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COc1ccc(NC(=O)Nc2nc(-c3ccccn3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162271
Phase Preclinical
Structure Type MOL
InChI Key MYWFJQFAVYNEST-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.86
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.76
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 C16H14N4O2S
MW 326.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -2.08

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
11262085 10.1021/jm0003945 Adenosine receptor A1 1
11262085 10.1021/jm0003945 Adenosine receptor A2a 1
11262085 10.1021/jm0003945 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine