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Compound Detail

CHEMBL322250

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CCCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322250
Phase Preclinical
Structure Type MOL
InChI Key LDLBAAURBBVHGB-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.27
ALogP
6
HBA
0
HBD
61.3
PSA (Ų)
0.58
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 C19H18N4O2
MW 334.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.81

Activity Summary

Ki 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.4 8.4 4.0 3
Adenosine receptor A1
CHEMBL226
 Ki 7.3 7.3 50.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.92 6.92 119.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 4.0 nM 8.4 Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the hu... 12139445
Adenosine receptor A3 Ki = 4.0 nM 8.4 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 Ki = 4.0 nM 8.4 Binding affinity to human A3 adenosine receptor assessed as inhibition constant 34019396
Adenosine receptor A1 Ki = 50.0 nM 7.3 Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 r... 12139445
Adenosine receptor A1 Ki = 50.0 nM 7.3 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 22468757
Adenosine receptor A2a Ki = 119.0 nM 6.92 Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine... 12139445
Adenosine receptor A2a Ki = 119.0 nM 6.92 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 22468757

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 2
12139445 10.1021/jm0208469 Adenosine receptor A1 1
12139445 10.1021/jm0208469 Adenosine receptor A2a 1
12139445 10.1021/jm0208469 Adenosine receptor A3 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptor A1 1
22468757 10.1021/jm300087j Unchecked 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
34019396 10.1021/acs.jmedchem.1c00261 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine