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Compound Detail

CHEMBL2391834

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O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391834
Phase Preclinical
Structure Type MOL
InChI Key JYWRUTSZHRUZDL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.72
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.58
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 C19H13N3O2S
MW 347.40
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.84

Activity Summary

Ki 8 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 9.24 9.24 0.6 2
Adenosine receptor A2b
CHEMBL255
 Ki 8.56 8.56 2.8 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.18 8.18 6.7 2
Adenosine receptor A3
CHEMBL256
 Ki 8.03 8.03 9.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.58 nM 9.24 Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells 23685887
Adenosine receptor A1 Ki = 0.58 nM 9.24 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A2b Ki = 2.78 nM 8.56 Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... 23685887
Adenosine receptor A2b Ki = 2.78 nM 8.56 Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO c... 31780082
Adenosine receptor A2a Ki = 6.65 nM 8.18 Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... 23685887
Adenosine receptor A2a Ki = 6.65 nM 8.18 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A3 Ki = 9.36 nM 8.03 Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... 23685887
Adenosine receptor A3 Ki = 9.36 nM 8.03 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082

Literature References

PubMed DOI Target Context # Activities
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptors; A1 & A3 1
23685887 10.1016/j.ejmech.2013.03.020 Unchecked 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A3 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A2a 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A2b 1
23685887 10.1016/j.ejmech.2013.03.020 Adenosine receptor A1 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