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Compound Detail

CHEMBL10913

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

Basic Information

ChEMBL ID CHEMBL10913
Phase Preclinical
Structure Type MOL
InChI Key YDVYKMVYLILBHP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
0.82
ALogP
8
HBA
2
HBD
122.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N6O4S
MW 448.55
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 8.8 8.8 1.6 1
Adenosine receptor A1
CHEMBL318
 IC50 7.16 7.16 70.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 1.6 nM 8.8 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 IC50 = 70.0 nM 7.16 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