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Compound Detail

CHEMBL177446

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Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177446
Phase Preclinical
Structure Type MOL
InChI Key NQVUXEIPELMACW-LLVKDONJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
2.86
ALogP
9
HBA
2
HBD
110.4
PSA (Ų)
0.44
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 C20H19F3N8O
MW 444.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.91

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 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 A2a Ki = 4.0 nM 8.4 Inhibition of [3H]ZM-241385 binding to adenosine A2a receptor of rat brain tissu... 15771443

Literature References

PubMed DOI Target Context # Activities
15771443 10.1021/jm0498396 Adenosine receptor A2a 1
15771443 10.1021/jm0498396 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine