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Compound Detail

CHEMBL94284

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CCCn1c(=O)c2nc(NC(=O)CBr)[nH]c2n(CCC)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94284
Phase Preclinical
Structure Type MOL
InChI Key FBEOSWGQTJLNDR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.2
MW (Da)
1.04
ALogP
6
HBA
2
HBD
101.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18BrN5O3
MW 372.22
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 4.77
Kd 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Kd 8.89 8.89 1.3 1
Adenosine receptor A1
CHEMBL226
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Kd = 1.3 nM 8.89 Specific binding of [3H]CPX to the A1-adenosine receptor 8064798
Adenosine receptor A1 IC50 = 17000.0 nM 4.77 Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 M... 8064798

Literature References

PubMed DOI Target Context # Activities
8064798 10.1021/jm00043a010 Adenosine receptor A1 3

Data from ChEMBL 36 via Core Engine