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Compound Detail

CHEMBL11177

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C=CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CC=C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11177
Phase Preclinical
Structure Type MOL
InChI Key YRXOCWJMKSJNHD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
1.17
ALogP
7
HBA
2
HBD
127.0
PSA (Ų)
0.48
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 C17H16N4O5S
MW 388.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.91

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 5.94 5.94 1144.0 1
Adenosine receptor A1
CHEMBL318
 IC50 5.13 5.13 7440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 1144.0 nM 5.94 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 IC50 = 7440.0 nM 5.13 Binding affinity against rat brain adenosine A1 receptor by using N6-[3H]- cyclo... 2991519

Literature References

PubMed DOI Target Context # Activities
2991519 10.1021/jm00146a016 Adenosine receptor A1 2

Data from ChEMBL 36 via Core Engine