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Compound Detail

CHEMBL197669

ST1535
Phase I
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Phase I
CCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197669
Name ST1535
Phase Phase I
Structure Type MOL
InChI Key CYYQMAWUIRPCNW-UHFFFAOYSA-N

Known Names

Ct-1500 St-1535 St1535
3
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
1
Mechanisms

Molecular Properties

272.3
MW (Da)
0.87
ALogP
8
HBA
1
HBD
100.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C12H16N8
MW 272.32
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.25

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Adenosine A2a receptor antagonist ANTAGONIST Adenosine receptor A2a ✓ ✓

Activity Summary

Ki 11 meas. best 8.18
IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 8.18 8.138 6.6 5
Adenosine receptor A1
CHEMBL226
 Ki 7.14 7.095 71.8 4
Adenosine receptor A2b
CHEMBL255
 Ki 6.45 6.45 352.0 2
Adenosine receptor A2a
CHEMBL251
 IC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 6.6 nM 8.18 Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells ... 16250647
Adenosine receptor A2a Ki = 6.6 nM 8.18 Binding affinity to human adenosine A2A receptor 18637670
Adenosine receptor A2a Ki = 6.6 nM 8.18 Antagonist activity at human adenosine A2A receptor assessed as cAMP level by ce... 23602401
Adenosine receptor A2a Ki = 6.6 nM 8.18 Inhibition of human recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 10.7 nM 7.97 Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... 23789814
Adenosine receptor A1 Ki = 71.8 nM 7.14 Binding affinity towards human Adenosine A1 receptor expressed in CHO cells usin... 16250647
Adenosine receptor A1 Ki = 71.8 nM 7.14 Antagonist activity at human adenosine A1 receptor assessed as cAMP level by cel... 23602401
Adenosine receptor A1 Ki = 79.2 nM 7.1 Inhibition of human recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Ki = 100.0 nM 7.0 Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... 23789814
Adenosine receptor A2b Ki = 352.3 nM 6.45 Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells ... 16250647
Adenosine receptor A2b Ki = 352.0 nM 6.45 Inhibition of human recombinant adenosine receptor A2b 24164628
Adenosine receptor A2a IC50 = 430.0 nM 6.37 Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells as... 23789814

Literature References

PubMed DOI Target Context # Activities
23789814 10.1021/jm400491x Adenosine receptor A2a 2
16250647 10.1021/jm058018d GABA-A receptor; anion channel 2
24164628 10.1021/jm4011669 Unchecked 2
16250647 10.1021/jm058018d Unchecked 2
16250647 10.1021/jm058018d Glutamate [NMDA] receptor 2
16250647 10.1021/jm058018d Adenosine receptors; A1 & A2a 1
16250647 10.1021/jm058018d Muscarinic acetylcholine receptor M3 1
16250647 10.1021/jm058018d Muscarinic acetylcholine receptor M2 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
16250647 10.1021/jm058018d Histamine H1 receptor 1
16250647 10.1021/jm058018d Glutamate receptor ionotropic kainate 1
16250647 10.1021/jm058018d Glutamate receptor ionotropic AMPA 1
16250647 10.1021/jm058018d Adenosine receptor A2a 1
16250647 10.1021/jm058018d Sodium- and chloride-dependent GABA transporter 1 1
16250647 10.1021/jm058018d GABA-B receptor 1
16250647 10.1021/jm058018d D(1B) dopamine receptor 1
16250647 10.1021/jm058018d D(4) dopamine receptor 1
16250647 10.1021/jm058018d D(3) dopamine receptor 1
16250647 10.1021/jm058018d D(2) dopamine receptor 1
16250647 10.1021/jm058018d D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine