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Compound Detail

CHEMBL426271

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CCCn1c(=O)c2c(nc3[nH]c(-c4ccc(F)cc4)cn32)n(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426271
Phase Preclinical
Structure Type MOL
InChI Key LYKKTUMLNOYVLB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
3.40
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20FN5O2
MW 417.44
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

Ki 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.66 7.66 22.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 22.0 nM 7.66 Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed i... 16000006
Adenosine receptor A3 Ki = 22.0 nM 7.66 Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed... 19006671

Literature References

PubMed DOI Target Context # Activities
16000006 10.1021/jm058008c Adenosine receptor A1 1
16000006 10.1021/jm058008c Adenosine receptor A2a 1
16000006 10.1021/jm058008c Adenosine receptor A3 1
16000006 10.1021/jm058008c Adenosine receptors; A1 & A3 1
16000006 10.1021/jm058008c Adenosine receptors; A2a & A3 1
16000006 10.1021/jm058008c Adenosine receptors; A2b & A3 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A1 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A2a 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A2b 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine