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Compound Detail

CHEMBL128929

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COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL128929
Phase Preclinical
Structure Type MOL
InChI Key VLGYXUZBVKQWQO-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.56
ALogP
4
HBA
1
HBD
64.1
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 C22H17N3O2
MW 355.40
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

Ki 7 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.77 7.258 17.0 5
Adenosine receptor A3
CHEMBL3360
 Ki 5.38 5.38 4200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 17.0 nM 7.77 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... 11262085
Adenosine receptor A3 Ki = 17.0 nM 7.77 Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CH... 16821770
Adenosine receptor A3 Ki = 17.0 nM 7.77 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A3 Ki = 61.7 nM 7.21 Binding affinity at wild-type Adenosine A3 receptor expressed in COS-7 cells 11708915
Adenosine receptor A3 Ki = 1690.0 nM 5.77 Binding affinity at Mutant (H272E) human adenosine A3 receptor expressed in COS-... 11708915
Adenosine receptor A3 Ki = 4200.0 nM 5.38 Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed i... 22468757

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 3
11262085 10.1021/jm0003945 Adenosine receptor A1 2
11262085 10.1021/jm0003945 Adenosine receptor A2a 2
3351847 10.1021/jm00399a005 Mycoplasmoides gallisepticum 2
11708915 10.1021/jm010232o Adenosine receptor A3 2
22468757 10.1021/jm300087j Adenosine receptor A1 2
11262085 10.1021/jm0003945 Adenosine receptor A3 1
9767637 10.1021/jm980037i Adenosine receptor A3 1
9767637 10.1021/jm980037i Adenosine receptor A1 1
9767637 10.1021/jm980037i Adenosine receptor A2a 1
16821770 10.1021/jm051112+ Adenosine receptor A3 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Unchecked 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1

Data from ChEMBL 36 via Core Engine