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Compound Detail

CHEMBL11077

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CCCCOc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11077
Phase Preclinical
Structure Type MOL
InChI Key NKNUGZAHWZLLNV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
1.81
ALogP
6
HBA
1
HBD
81.9
PSA (Ų)
0.72
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 C17H20N4O3
MW 328.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 4.0 nM 8.4 Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cy... 2991519

Literature References

PubMed DOI Target Context # Activities
2991519 10.1021/jm00146a016 Adenosine receptor A1 1
2991519 10.1021/jm00146a016 Bos taurus 1

Data from ChEMBL 36 via Core Engine