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Compound Detail

CHEMBL122806

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N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL122806
Phase Preclinical
Structure Type MOL
InChI Key YZZLLEXNNOPPIX-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.80
ALogP
7
HBA
3
HBD
135.4
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 C17H12N6OS
MW 348.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.31

Activity Summary

Ki 6 meas. best 8.36
EC50 2 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.36 8.36 4.4 2
Adenosine receptor A2b
CHEMBL255
 EC50 8.0 8.0 10.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 7.68 7.68 21.0 2
Adenosine receptor A3
CHEMBL256
 Ki 6.98 6.98 104.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 4.4 nM 8.36 Binding affinity against human adenosine A1 receptor expressed in CHO cells usin... 15239649
Adenosine receptor A1 Ki = 4.4 nM 8.36 Displacement of [3H]DPCPX from recombinant human adenosine A1 receptor expressed... 27227326
Adenosine receptor A2b EC50 = 10.0 nM 8.0 Agonistic activity against human adenosine A2B receptor expressed in CHO cells 15239649
Adenosine receptor A2b EC50 = 10.0 nM 8.0 Agonist activity at recombinant human adenosine A2B receptor expressed in CHO ce... 27227326
Adenosine receptor A2a Ki = 21.0 nM 7.68 Binding affinity against human adenosine A2A receptor expressed in HEK293 cells ... 15239649
Adenosine receptor A2a Ki = 21.0 nM 7.68 Displacement of [3H]ZM241385 from recombinant human adenosine A2A receptor expre... 27227326
Adenosine receptor A3 Ki = 104.0 nM 6.98 Binding affinity against human adenosine A3 receptor expressed on HEK293 cells u... 15239649
Adenosine receptor A3 Ki = 104.0 nM 6.98 Displacement of [125I]I-ABMECA from recombinant human adenosine A3 receptor expr... 27227326

Literature References

PubMed DOI Target Context # Activities
15239649 10.1021/jm049947s Adenosine receptor A1 2
15239649 10.1021/jm049947s Adenosine receptor A2a 2
15239649 10.1021/jm049947s Adenosine receptor A3 2
15239649 10.1021/jm049947s Adenosine receptor A2b 2
- 10.6019/CHEMBL3885741 Adenosine receptor A2a 2
27227326 10.1021/acs.jmedchem.6b00552 Adenosine receptor A1 1
27227326 10.1021/acs.jmedchem.6b00552 Adenosine receptor A2a 1
27227326 10.1021/acs.jmedchem.6b00552 Adenosine receptor A3 1
27227326 10.1021/acs.jmedchem.6b00552 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine