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Compound Detail

CHEMBL191421

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

Basic Information

ChEMBL ID CHEMBL191421
Phase Preclinical
Structure Type MOL
InChI Key HSXKKRPCNBMEOM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
2.89
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O2
MW 379.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.0 7.0 99.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 99.0 nM 7.0 Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed i... 16000006
Adenosine receptor A3 Ki = 99.0 nM 7.0 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 A2b 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