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Compound Detail

CHEMBL513681

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Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)Nc4ccsc4)cc3)cc2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513681
Phase Preclinical
Structure Type MOL
InChI Key CRYQUEMGJRNSNJ-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
3.04
ALogP
7
HBA
2
HBD
98.1
PSA (Ų)
0.54
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 C20H18N4O4S
MW 410.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.18

Activity Summary

Ki 5 meas. best 9.1
Kd 2 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 9.1 9.1 0.8 2
Adenosine receptor A2b
CHEMBL2592
 Kd 8.66 8.66 2.2 1
Adenosine receptor A1
CHEMBL226
 Ki 8.0 8.0 10.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.98 7.98 10.5 1
Adenosine receptor A2a
CHEMBL302
 Kd 7.55 7.55 28.2 1
Adenosine receptor A3
CHEMBL256
 Ki 6.44 6.44 363.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 0.8 nM 9.1 Displacement of [3H]DPCPX from human recombinant adenosine A2B receptor expresse... 19398343
Adenosine receptor A2b Ki = 0.7943 nM 9.1 Antagonist activity at Adenosine receptor subtype 2B in human RBC assessed as ch... 28528302
Adenosine receptor A2b Kd = 2.188 nM 8.66 Antagonist activity at adenosine A2B receptor in Wistar-Kyoto rat colon assessed... 19398343
Adenosine receptor A1 Ki = 10.0 nM 8.0 Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed... 19398343
Adenosine receptor A2a Ki = 10.5 nM 7.98 Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... 19398343
Adenosine receptor A2a Kd = 28.18 nM 7.55 Antagonist activity at adenosine A2A receptor in Wistar-Kyoto rat aorta assessed... 19398343
Adenosine receptor A3 Ki = 363.0 nM 6.44 Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... 19398343

Literature References

PubMed DOI Target Context # Activities
19398343 10.1016/j.bmc.2009.03.062 Unchecked 3
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A2b 2
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A2a 2
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A1 1
19398343 10.1016/j.bmc.2009.03.062 Adenosine receptor A3 1
19398343 10.1016/j.bmc.2009.03.062 No relevant target 1
28528302 10.1016/j.ejmech.2017.05.035 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine