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Compound Detail

CHEMBL124345

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N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124345
Phase Preclinical
Structure Type MOL
InChI Key MUJWBVGOOQHTTJ-UHFFFAOYSA-N
4
Targets
11
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
3.09
ALogP
6
HBA
2
HBD
115.2
PSA (Ų)
0.71
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 C17H12N6S
MW 332.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.67

Activity Summary

Ki 7 meas. best 8.62
EC50 2 meas. best 8.01
Kd 2 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL226
 Ki 8.62 8.57 2.4 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.13 7.84 7.4 2
Adenosine receptor A2a
CHEMBL251
 EC50 8.01 8.01 9.8 1
Adenosine receptor A2a
CHEMBL251
 Kd 7.97 7.97 10.7 1
Adenosine receptor A2b
CHEMBL255
 EC50 7.72 7.72 19.0 1
Adenosine receptor A2b
CHEMBL255
 Ki 7.4 7.4 39.8 1
Adenosine receptor A3
CHEMBL256
 Ki 7.38 7.075 41.7 2
Adenosine receptor A1
CHEMBL226
 Kd 6.51 6.51 305.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 2.4 nM 8.62 Binding affinity against human adenosine A1 receptor expressed in CHO cells usin... 15239649
Adenosine receptor A1 Ki = 3.02 nM 8.52 Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membrane... 33764785
Adenosine receptor A2a Ki = 7.413 nM 8.13 Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell me... 33764785
Adenosine receptor A2a EC50 = 9.772 nM 8.01 Partial agonist activity at human A2A receptor expressed in HEK293 cell membrane... 33764785
Adenosine receptor A2a Kd = 10.71 nM 7.97 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2b EC50 = 19.0 nM 7.72 Agonistic activity against human adenosine A2B receptor expressed in CHO cells 15239649
Adenosine receptor A2a Ki = 28.0 nM 7.55 Binding affinity against human adenosine A2A receptor expressed in HEK293 cells ... 15239649
Adenosine receptor A2b Ki = 39.81 nM 7.4 Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membra... 33764785
Adenosine receptor A3 Ki = 41.69 nM 7.38 Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane... 33764785
Adenosine receptor A3 Ki = 171.0 nM 6.77 Binding affinity against human adenosine A3 receptor expressed on HEK293 cells u... 15239649
Adenosine receptor A1 Kd = 305.95 nM 6.51 The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltosid... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Adenosine receptor A2a 5
- 10.6019/CHEMBL3885741 Adenosine receptor A1 3
33764785 10.1021/acs.jmedchem.0c01856 Adenosine receptor A2a 3
15239649 10.1021/jm049947s Adenosine receptor A1 2
15239649 10.1021/jm049947s Adenosine receptor A2a 2
15239649 10.1021/jm049947s Adenosine receptor A3 2
15239649 10.1021/jm049947s Adenosine receptor A2b 2
17201410 10.1021/jm061045z ScN2a 1
17201410 10.1021/jm061045z Adenosine receptor A1 1
17201410 10.1021/jm061045z Adenosine receptor A2a 1
17201410 10.1021/jm061045z Adenosine receptor A3 1
33764785 10.1021/acs.jmedchem.0c01856 Adenosine receptor A1 1
33764785 10.1021/acs.jmedchem.0c01856 Adenosine receptor A2b 1
33764785 10.1021/acs.jmedchem.0c01856 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine