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Compound Detail

CHEMBL592679

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Cc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL592679
Phase Preclinical
Structure Type MOL
InChI Key DOTUNKPRWZJBPQ-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.60
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18N2O2S
MW 398.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

Ki 7 meas. best 8.32
IC50 2 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 8.32 8.32 4.8 1
Adenosine receptor A1
CHEMBL318
 IC50 7.66 7.655 22.1 2
Adenosine receptor A1
CHEMBL226
 Ki 7.24 7.24 57.4 2
Adenosine receptor A3
CHEMBL256
 Ki 5.67 5.67 2160.0 2
Adenosine receptor A2a
CHEMBL251
 Ki 5.2 5.2 6250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 4.83 nM 8.32 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortex membrane 20188574
Adenosine receptor A1 IC50 = 22.1 nM 7.66 Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membr... 20188574
Adenosine receptor A1 IC50 = 22.3 nM 7.65 Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain cortical membr... 20188574
Adenosine receptor A1 Ki = 57.4 nM 7.24 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 20188574
Adenosine receptor A1 Ki = 57.8 nM 7.24 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A3 Ki = 2160.0 nM 5.67 Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cel... 20188574
Adenosine receptor A3 Ki = 2160.0 nM 5.67 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A2a Ki = 6250.0 nM 5.2 Displacement of [3H]MSX2 from human adenosine A2A receptor expressed in CHO cell... 20188574
Adenosine receptor A2a Ki = 6250.0 nM 5.2 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082

Literature References

PubMed DOI Target Context # Activities
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A1 5
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2a 3
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A2b 2
20188574 10.1016/j.bmc.2010.01.072 Unchecked 2
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptor A3 1
20188574 10.1016/j.bmc.2010.01.072 Adenosine receptors; A1 & A3 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