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Compound Detail

CHEMBL10906

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CCn1c(=O)c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)[nH]c2n(CC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10906
Phase Preclinical
Structure Type MOL
InChI Key HRBCNAKVTJLGFP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
0.61
ALogP
8
HBA
1
HBD
119.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5O5S
MW 433.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.63

Activity Summary

IC50 2 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 7.89 7.89 13.0 1
Adenosine receptor A1
CHEMBL318
 IC50 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 13.0 nM 7.89 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519
Adenosine receptor A1 IC50 = 310.0 nM 6.51 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