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Compound Detail

CHEMBL589080

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COc1cc(-c2nc(NC(C)=O)sc2-c2ccncc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589080
Phase Preclinical
Structure Type MOL
InChI Key VDJVLRLNAOFIPW-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
3.86
ALogP
7
HBA
1
HBD
82.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N3O4S
MW 385.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

Ki 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 9.4 9.3967 0.4 3
Adenosine receptor A2b
CHEMBL255
 Ki 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 0.4 nM 9.4 Binding affinity to human adenosine A3 receptor 20188574
Adenosine receptor A3 Ki = 0.4 nM 9.4 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A3 Ki = 0.41 nM 9.39 Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... 22468757
Adenosine receptor A2b Ki = 3200.0 nM 5.5 Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO c... 31780082

Literature References

PubMed DOI Target Context # Activities
22468757 10.1021/jm300087j Adenosine receptor A3 2
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A3 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2b 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 1
22468757 10.1021/jm300087j Unchecked 1
22468757 10.1021/jm300087j Adenosine receptors; A1 & A3 1
22468757 10.1021/jm300087j Adenosine receptor A2a 1
22468757 10.1021/jm300087j Adenosine receptor A1 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine