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Compound Detail

CHEMBL434534

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

Basic Information

ChEMBL ID CHEMBL434534
Phase Preclinical
Structure Type MOL
InChI Key PYBPORWWSICOQW-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

337.4
MW (Da)
1.91
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.62
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 C18H19N5O2
MW 337.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.35

Activity Summary

Ki 3 meas. best 9.1
IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.1 9.1 0.8 3
Adenosine receptor A3
CHEMBL256
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.8 nM 9.1 Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed i... 16000006
Adenosine receptor A3 Ki = 0.8 nM 9.1 Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed... 19006671
Adenosine receptor A3 Ki = 0.8 nM 9.1 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 IC50 = 5.0 nM 8.3 Antagonist activity at human adenosine A3 receptor expressed in CHO cells assess... 22468757

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 2
19006671 10.1016/j.bmc.2008.10.049 Unchecked 2
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A2b 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptor A1 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
22468757 10.1021/jm300087j Unchecked 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptors; A1 & A3 1
19006671 10.1016/j.bmc.2008.10.049 Adenosine receptor A3 1
16000006 10.1021/jm058008c 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 A1 1
16000006 10.1021/jm058008c Adenosine receptors; A2b & A3 1
16000006 10.1021/jm058008c Adenosine receptors; A2a & A3 1
16000006 10.1021/jm058008c Adenosine receptors; A1 & A3 1
16000006 10.1021/jm058008c Adenosine receptor A3 1
16000006 10.1021/jm058008c Adenosine receptor A2b 1
16000006 10.1021/jm058008c Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine