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Compound Detail

CHEMBL209230

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CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)nc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209230
Phase Preclinical
Structure Type MOL
InChI Key MQFLPQUECNRXNT-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
1.97
ALogP
6
HBA
3
HBD
129.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O4S
MW 439.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

Ki 8 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2b
CHEMBL255
 Ki 8.38 8.38 4.2 2
Adenosine receptor A1
CHEMBL318
 Ki 8.34 8.34 4.6 1
Adenosine receptor A2a
CHEMBL302
 Ki 7.57 7.57 26.7 1
Adenosine receptor A1
CHEMBL226
 Ki 7.26 7.26 54.8 2
Adenosine receptor A2a
CHEMBL251
 Ki 6.79 6.79 162.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2b Ki = 4.2 nM 8.38 Displacement of [3H]PSB298 from human recombinant adenosine A2B receptor express... 16821798
Adenosine receptor A2b Ki = 4.2 nM 8.38 Antagonist activity against human adenosine A2B receptor 20537438
Adenosine receptor A1 Ki = 4.6 nM 8.34 Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... 16821798
Adenosine receptor A2a Ki = 26.7 nM 7.57 Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membr... 16821798
Adenosine receptor A1 Ki = 54.8 nM 7.26 Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... 16821798
Adenosine receptor A1 Ki = 54.8 nM 7.26 Antagonist activity against human adenosine A1 receptor 20537438
Adenosine receptor A2a Ki = 162.0 nM 6.79 Displacement of [3H]MSX2 from human recombinant adenosine A2A receptor expressed... 16821798
Adenosine receptor A2a Ki = 162.0 nM 6.79 Antagonist activity against human adenosine A2A receptor 20537438

Literature References

PubMed DOI Target Context # Activities
16821798 10.1021/jm060277v Adenosine receptor A1 2
16821798 10.1021/jm060277v Adenosine receptor A3 2
16821798 10.1021/jm060277v Adenosine receptor A2a 2
16821798 10.1021/jm060277v Adenosine receptors; A2b & A3 1
16821798 10.1021/jm060277v Adenosine A2 receptor 1
16821798 10.1021/jm060277v Adenosine receptors; A1 & A2b 1
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 A2a 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A1 1
20537438 10.1016/j.ejmech.2010.04.039 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine