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Compound Detail

CHEMBL276201

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

Basic Information

ChEMBL ID CHEMBL276201
Phase Preclinical
Structure Type MOL
InChI Key KXXRKZIKDIWNSN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
0.43
ALogP
8
HBA
2
HBD
122.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N6O4S
MW 434.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.47

Activity Summary

IC50 2 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 8.48 8.48 3.3 1
Adenosine receptor A1
CHEMBL318
 IC50 6.94 6.94 116.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 3.3 nM 8.48 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 IC50 = 116.0 nM 6.94 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 No relevant target 5
2991519 10.1021/jm00146a016 Adenosine receptor A1 2

Data from ChEMBL 36 via Core Engine