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Compound Detail

CHEMBL213878

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Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCC(=O)O)cc3)[nH]c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213878
Phase Preclinical
Structure Type MOL
InChI Key CCPDVJVWPABVLL-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
-1.01
ALogP
8
HBA
3
HBD
156.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15N5O6S
MW 393.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.13

Activity Summary

Ki 6 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 7.19 7.19 64.0 2
Adenosine receptor A2b
CHEMBL255
 Ki 6.81 6.81 154.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 6.74 6.74 182.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 64.0 nM 7.19 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 16821798
Adenosine receptor A1 Ki = 64.0 nM 7.19 Antagonist activity against rat adenosine A1 receptor 20537438
Adenosine receptor A2b Ki = 154.0 nM 6.81 Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor express... 16821798
Adenosine receptor A2b Ki = 154.0 nM 6.81 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A2a Ki = 182.0 nM 6.74 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 16821798
Adenosine receptor A2a Ki = 182.0 nM 6.74 Antagonist activity against rat adenosine A2A receptor 20537438

Literature References

PubMed DOI Target Context # Activities
16821798 10.1021/jm060277v Adenosine receptor A3 2
16821798 10.1021/jm060277v Adenosine receptor A2a 2
16821798 10.1021/jm060277v Adenosine receptor A1 2
16821798 10.1021/jm060277v Adenosine receptor A2b 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2b 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A3 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine