Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4764086

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764086
Phase Preclinical
Structure Type MOL
InChI Key NJTBKCWDDYQTJT-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.9
MW (Da)
5.95
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H15ClN2O2S
MW 418.91
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

Ki 7 meas. best 10.06
IC50 3 meas. best 10.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 10.06 9.3733 0.1 3
Adenosine receptor A1
CHEMBL318
 IC50 10.03 9.68 0.1 3
Adenosine receptor A1
CHEMBL226
 Ki 7.61 7.61 24.4 1
Adenosine receptor A2a
CHEMBL251
 Ki 7.41 7.41 39.1 1
Adenosine receptor A3
CHEMBL256
 Ki 6.37 6.37 428.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 5.78 5.78 1670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.0867 nM 10.06 Displacement of [3H]DPCPX from rat adenosine receptor A1 by radioligand competit... 31780082
Adenosine receptor A1 IC50 = 0.0929 nM 10.03 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in absence of GT... 31780082
Adenosine receptor A1 IC50 = 0.0981 nM 10.01 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR in presence of 1... 31780082
Adenosine receptor A1 Ki = 0.939 nM 9.03 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Ki = 0.939 nM 9.03 Displacement of [3H]CCPA from rat adenosine receptor A1 by radioligand competiti... 31780082
Adenosine receptor A1 IC50 = 1.0 nM 9.0 Displacement of [3H]DPCPX from rat brain cortical membrane A1AR assessed as GTP ... 31780082
Adenosine receptor A1 Ki = 24.4 nM 7.61 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A2a Ki = 39.1 nM 7.41 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A3 Ki = 428.0 nM 6.37 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A2a Ki = 1670.0 nM 5.78 Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr... 31780082

Literature References

PubMed DOI Target Context # Activities
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 7
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 1

Data from ChEMBL 36 via Core Engine