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Compound Detail

CHEMBL198779

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Cc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198779
Phase Preclinical
Structure Type MOL
InChI Key HQNVISKJTIKRQJ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
3.48
ALogP
3
HBA
1
HBD
54.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N4
MW 260.30
Aromatic Rings 4
Heavy Atoms 20
NP-Likeness -1.19

Activity Summary

Ki 9 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 7.58 7.58 26.0 3
Adenosine receptor A2a
CHEMBL251
 Ki 6.08 6.08 833.0 3
Adenosine receptor A1
CHEMBL226
 Ki 5.1 5.1 8000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 26.0 nM 7.58 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 16366607
Adenosine receptor A3 Ki = 26.0 nM 7.58 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... 18269230
Adenosine receptor A3 Ki = 26.0 nM 7.58 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A2a Ki = 833.0 nM 6.08 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 16366607
Adenosine receptor A2a Ki = 833.0 nM 6.08 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 18269230
Adenosine receptor A2a Ki = 833.0 nM 6.08 Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... 22468757
Adenosine receptor A1 Ki = 8000.0 nM 5.1 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... 16366607
Adenosine receptor A1 Ki = 8000.0 nM 5.1 Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cell... 18269230
Adenosine receptor A1 Ki = 8000.0 nM 5.1 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 22468757

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 2
16366607 10.1021/jm050792d Adenosine receptor A1 1
16366607 10.1021/jm050792d Adenosine receptor A2a 1
16366607 10.1021/jm050792d Adenosine receptor A3 1
18269230 10.1021/jm701159t Adenosine receptor A1 1
18269230 10.1021/jm701159t Adenosine receptor A3 1
18269230 10.1021/jm701159t Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptor A1 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
22468757 10.1021/jm300087j Unchecked 1

Data from ChEMBL 36 via Core Engine