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Compound Detail

CHEMBL60156

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COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60156
Phase Preclinical
Structure Type MOL
InChI Key FVWGKRAXWKLEHX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.07
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.79
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 C17H14N2O2S
MW 310.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.82

Activity Summary

Ki 9 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.12 7.12 76.0 3
Adenosine receptor A3
CHEMBL256
 Ki 6.17 6.17 670.0 3
Adenosine receptor A2a
CHEMBL302
 Ki 5.72 5.72 1900.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 76.0 nM 7.12 Displacement of [3H]DPCPX binding to adenosine A1 receptor of rat brain cortical... 11262085
Adenosine receptor A1 Ki = 76.0 nM 7.12 Displacement of [3H]DPCPX from Adenosine A1 receptor of rat cortical membrane 11454470
Adenosine receptor A1 Ki = 76.0 nM 7.12 Binding affinity to rat adenosine A1 receptor 20188574
Adenosine receptor A3 Ki = 670.0 nM 6.17 Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK ... 11262085
Adenosine receptor A3 Ki = 670.0 nM 6.17 Displacement of [125I]-AB MECA from human Adenosine A3 receptor expressed in HEK... 11454470
Adenosine receptor A3 Ki = 670.0 nM 6.17 Binding affinity to human adenosine A3 receptor 20188574
Adenosine receptor A2a Ki = 1900.0 nM 5.72 Displacement of [3H]-CGS-21,680 or [3H]ZM-241385 binding in adenosine A2A recept... 11262085
Adenosine receptor A2a Ki = 1900.0 nM 5.72 Displacement of [3H]ZM-241385 from A2A receptor in rat striatal membrane 11454470
Adenosine receptor A2a Ki = 1900.0 nM 5.72 Binding affinity to rat adenosine A2A receptor 20188574

Literature References

PubMed DOI Target Context # Activities
11262085 10.1021/jm0003945 Adenosine receptor A1 1
11262085 10.1021/jm0003945 Adenosine receptor A2a 1
11262085 10.1021/jm0003945 Adenosine receptor A3 1
11454470 10.1016/s0960-894x(01)00356-0 Adenosine receptor A1 1
11454470 10.1016/s0960-894x(01)00356-0 Adenosine receptor A2a 1
11454470 10.1016/s0960-894x(01)00356-0 Adenosine receptor A3 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A3 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

Data from ChEMBL 36 via Core Engine