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Compound Detail

CHEMBL11027

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

Basic Information

ChEMBL ID CHEMBL11027
Phase Preclinical
Structure Type MOL
InChI Key RNDDLALJHLTIAQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
0.24
ALogP
7
HBA
2
HBD
132.8
PSA (Ų)
0.68
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 C15H17N5O4S
MW 363.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 9.04 9.04 0.9 1
Adenosine receptor A1
CHEMBL318
 IC50 7.33 7.33 47.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 0.91 nM 9.04 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 IC50 = 47.0 nM 7.33 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