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Compound Detail

CHEMBL364036

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CCCn1c(=O)c2c(nc3[nH]c(C4CC4)cn32)n(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL364036
Phase Preclinical
Structure Type MOL
InChI Key HQJVISVDMXOQSF-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
2.47
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.59
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 C20H21N5O2
MW 363.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.22

Activity Summary

Ki 4 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.64 7.64 23.0 2
Adenosine receptor A1
CHEMBL226
 Ki 6.46 6.46 350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 23.0 nM 7.64 Inhibition of [3H]MRE3008-F20 binding to human adenosine A3 receptor expressed i... 16000006
Adenosine receptor A3 Ki = 23.0 nM 7.64 Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed... 19006671
Adenosine receptor A1 Ki = 350.0 nM 6.46 Inhibition of [3H]DPCPX binding to human A1 receptors expressed in CHO cells; ra... 16000006
Adenosine receptor A1 Ki = 350.0 nM 6.46 Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in C... 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