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Compound Detail

CHEMBL238417

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Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2Cl)n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL238417
Phase Preclinical
Structure Type MOL
InChI Key GRYMSVJVCNODBS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.3
MW (Da)
2.15
ALogP
7
HBA
0
HBD
65.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17Cl2N5O2
MW 394.26
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.72

Activity Summary

Ki 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 5.61 5.61 2480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2480.0 nM 5.61 Displacement of [3H]MSX2 from adenosine A2A receptor in rat striatal membrane 17499511

Literature References

PubMed DOI Target Context # Activities
17499511 10.1016/j.bmc.2007.04.018 Adenosine receptor A1 2
17499511 10.1016/j.bmc.2007.04.018 Adenosine receptor A2a 2

Data from ChEMBL 36 via Core Engine