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Compound Detail

CHEMBL406993

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Cn1c(=O)c2nc(-c3cccc(Br)c3)[nH]c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL406993
Phase Preclinical
Structure Type MOL
InChI Key RBJSIIMFCNGKQI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

335.2
MW (Da)
1.39
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H11BrN4O2
MW 335.16
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL4975
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 IC50 = 10.0 nM 8.0 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