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Compound Detail

CHEMBL3827075

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CCN(CC)CCOc1ccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827075
Phase Preclinical
Structure Type MOL
InChI Key XUFLIVVUGPRULF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
1.21
ALogP
9
HBA
0
HBD
77.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H34N6O3
MW 454.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.43

Activity Summary

Ki 1 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 5.11 5.11 7850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 7850.0 nM 5.11 Displacement of [3H]MSX2 from adenosine receptor A2a in rat brain striatal membr... 27485602

Literature References

PubMed DOI Target Context # Activities
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A1 3
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2b 3
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A3 3
27485602 10.1016/j.bmc.2016.07.028 Adenosine receptor A2a 2

Data from ChEMBL 36 via Core Engine